smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+]1(C)Cc2cc3ccc(Cl)cc3cc2C1 ZINC000000341139 384406446 /nfs/dbraw/zinc/40/64/46/384406446.db2.gz ZEFSOUGMYFQRSF-UHFFFAOYSA-N 1 0 232.734 3.583 40 5 BHBBRO CC1(C)[C@H]2C[C@@H]1C(C[N+]1(C)CCCCC1)=CC2 ZINC000001321741 168003285 /nfs/dbraw/zinc/00/32/85/168003285.db2.gz IUAFKUDYDXGHOE-HUUCEWRRSA-N 1 0 234.407 3.609 40 5 BHBBRO CC1(C)[C@@H]2C[C@H]1C(C[N+]1(C)CCCCC1)=CC2 ZINC000001321742 168010064 /nfs/dbraw/zinc/01/00/64/168010064.db2.gz IUAFKUDYDXGHOE-GJZGRUSLSA-N 1 0 234.407 3.609 40 5 BHBBRO c1ccc2c[n+]3cc4ccccc4cc3cc2c1 ZINC000001564573 383904354 /nfs/dbraw/zinc/90/43/54/383904354.db2.gz QOYMVZRUELPNJJ-UHFFFAOYSA-N 1 0 230.290 3.732 40 5 BHBBRO C[n+]1cc2c3ccccc3ccc2c2ccccc21 ZINC000001565491 342703205 /nfs/dbraw/zinc/70/32/05/342703205.db2.gz DIFCKGQXRKIJNA-UHFFFAOYSA-N 1 0 244.317 3.971 40 5 BHBBRO Cc1cc(N(C)C)c2ccc3ccccc3c2[nH+]1 ZINC000001568217 178095232 /nfs/dbraw/zinc/09/52/32/178095232.db2.gz HUZPXWOYKVNAEG-UHFFFAOYSA-N 1 0 236.318 3.762 40 5 BHBBRO CC(C)(C)c1ccc2c(cc[n+]3ccccc23)c1 ZINC000001579133 383907050 /nfs/dbraw/zinc/90/70/50/383907050.db2.gz YBJWVTGIOFNGKM-UHFFFAOYSA-N 1 0 236.338 3.876 40 5 BHBBRO C[N@@H+]1CCc2c3ccccc3c3ccccc3c2C1 ZINC000001594800 173169730 /nfs/dbraw/zinc/16/97/30/173169730.db2.gz LARZDXAUYGGFIZ-UHFFFAOYSA-N 1 0 247.341 3.981 40 5 BHBBRO C[N+](C)(C)c1ccc(-c2ccccc2)cc1 ZINC000001608871 383911624 /nfs/dbraw/zinc/91/16/24/383911624.db2.gz MLXZYAUPJQFBIO-UHFFFAOYSA-N 1 0 212.316 3.550 40 5 BHBBRO c1ccc2c(c1)sc1sc3ccccc3[n+]12 ZINC000001648637 383915624 /nfs/dbraw/zinc/91/56/24/383915624.db2.gz QSKKLSFYCPGCKF-UHFFFAOYSA-N 1 0 242.348 3.855 40 5 BHBBRO C[N+](C)(C)[C@H](Cc1ccccc1)c1ccccc1 ZINC000001664083 383918935 /nfs/dbraw/zinc/91/89/35/383918935.db2.gz QTBVMSSHRJNYQG-QGZVFWFLSA-N 1 0 240.370 3.677 40 5 BHBBRO c1ccc2c(c1)ccc1ccc3cccc[n+]3c12 ZINC000001667969 383918197 /nfs/dbraw/zinc/91/81/97/383918197.db2.gz SKNIZRSEVLHOGG-UHFFFAOYSA-N 1 0 230.290 3.732 40 5 BHBBRO c1ccc2c(c1)ccc1c2ccc2cccc[n+]21 ZINC000001667970 383918779 /nfs/dbraw/zinc/91/87/79/383918779.db2.gz SIRGYNPPSITDKI-UHFFFAOYSA-N 1 0 230.290 3.732 40 5 BHBBRO c1ccc2c(c1)cc[n+]1c3ccccc3ccc21 ZINC000001667971 383918240 /nfs/dbraw/zinc/91/82/40/383918240.db2.gz FRWUGVHNBBMKRG-UHFFFAOYSA-N 1 0 230.290 3.732 40 5 BHBBRO c1ccc2cc3c(ccc4cccc[n+]43)cc2c1 ZINC000001667972 383917913 /nfs/dbraw/zinc/91/79/13/383917913.db2.gz NMWIZMIJMTVKIA-UHFFFAOYSA-N 1 0 230.290 3.732 40 5 BHBBRO c1ccc2c(c1)ccc1cc3cccc[n+]3cc12 ZINC000001671288 388830658 /nfs/dbraw/zinc/83/06/58/388830658.db2.gz XIJAZDLUTLVFIU-UHFFFAOYSA-N 1 0 230.290 3.732 40 5 BHBBRO C[N+](C)(C)C1(c2ccc(F)cc2)CCCCC1 ZINC000001674763 383921572 /nfs/dbraw/zinc/92/15/72/383921572.db2.gz IXPXRNJBYYEHIE-UHFFFAOYSA-N 1 0 236.354 3.691 40 5 BHBBRO Clc1cc2cc3cccc[n+]3cc2cc1Cl ZINC000001713652 342710788 /nfs/dbraw/zinc/71/07/88/342710788.db2.gz DOZCZBZOAAPDCL-UHFFFAOYSA-N 1 0 249.120 3.885 40 5 BHBBRO Clc1cc(Cl)c2c[n+]3ccccc3cc2c1 ZINC000001713653 342710600 /nfs/dbraw/zinc/71/06/00/342710600.db2.gz WEFMZNKBFPVACE-UHFFFAOYSA-N 1 0 249.120 3.885 40 5 BHBBRO CCCc1ccc2c[n+]3ccccc3cc2c1 ZINC000001713658 342710621 /nfs/dbraw/zinc/71/06/21/342710621.db2.gz DCTQOAKJVWTPPQ-UHFFFAOYSA-N 1 0 222.311 3.531 40 5 BHBBRO c1ccc2c(c1)ccc1c[n+]3ccccc3cc12 ZINC000001727450 383930698 /nfs/dbraw/zinc/93/06/98/383930698.db2.gz DVLIMEIZDCSZRW-UHFFFAOYSA-N 1 0 230.290 3.732 40 5 BHBBRO C[N+](C)(C)c1ccc2[nH]c3ccccc3c2c1 ZINC000002022161 525357132 /nfs/dbraw/zinc/35/71/32/525357132.db2.gz QJJLQAQRTHXNNA-UHFFFAOYSA-N 1 0 225.315 3.518 40 5 BHBBRO CCC[C@H]1C[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000002090258 346213069 /nfs/dbraw/zinc/21/30/69/346213069.db2.gz ILSMOHRTOLDAKG-CCBDSKLWSA-N 1 0 234.407 3.896 40 5 BHBBRO CCC[C@@H]1C[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000002090260 385080695 /nfs/dbraw/zinc/08/06/95/385080695.db2.gz ILSMOHRTOLDAKG-WBTZKQGOSA-N 1 0 234.407 3.896 40 5 BHBBRO CC[C@H]1CC[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000002102124 171644631 /nfs/dbraw/zinc/64/46/31/171644631.db2.gz XEIRLELZFSWURC-CCBDSKLWSA-N 1 0 234.407 3.896 40 5 BHBBRO CC[C@@H]1CC[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000002102125 171045699 /nfs/dbraw/zinc/04/56/99/171045699.db2.gz XEIRLELZFSWURC-WBTZKQGOSA-N 1 0 234.407 3.896 40 5 BHBBRO C[C@H]1C[C@@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 ZINC000002132758 177352543 /nfs/dbraw/zinc/35/25/43/177352543.db2.gz YVAWUUIIEPCDHH-MUWBKCKESA-N 1 0 220.380 3.506 40 5 BHBBRO C[C@@H]1C[C@@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 ZINC000002132759 385084728 /nfs/dbraw/zinc/08/47/28/385084728.db2.gz YVAWUUIIEPCDHH-AVPQSEQGSA-N 1 0 220.380 3.506 40 5 BHBBRO CC[C@H]1C[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000002134259 171677825 /nfs/dbraw/zinc/67/78/25/171677825.db2.gz YOCUVURHTLTTOB-MUWBKCKESA-N 1 0 220.380 3.506 40 5 BHBBRO CC[C@@H]1C[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000002134261 171124825 /nfs/dbraw/zinc/12/48/25/171124825.db2.gz YOCUVURHTLTTOB-AVPQSEQGSA-N 1 0 220.380 3.506 40 5 BHBBRO C[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 ZINC000003066446 385110547 /nfs/dbraw/zinc/11/05/47/385110547.db2.gz YVAWUUIIEPCDHH-CEPMMTIFSA-N 1 0 220.380 3.506 40 5 BHBBRO C[C@@H]1CC[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000003066447 176219342 /nfs/dbraw/zinc/21/93/42/176219342.db2.gz MYPNHOGWHLJRIM-AVPQSEQGSA-N 1 0 220.380 3.506 40 5 BHBBRO CC[C@H]1C[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000003066451 346227941 /nfs/dbraw/zinc/22/79/41/346227941.db2.gz YOCUVURHTLTTOB-PNMZXMJCSA-N 1 0 220.380 3.506 40 5 BHBBRO CCC[n+]1cccc2c3ccccc3ccc21 ZINC000003158378 188157226 /nfs/dbraw/zinc/15/72/26/188157226.db2.gz RJPBSBOSIPQAJD-UHFFFAOYSA-N 1 0 222.311 3.691 40 5 BHBBRO CCC[C@@H]1C[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000004023029 385132118 /nfs/dbraw/zinc/13/21/18/385132118.db2.gz ILSMOHRTOLDAKG-ZIAVVELASA-N 1 0 234.407 3.896 40 5 BHBBRO CCC[C@H]1C[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000004023030 346240133 /nfs/dbraw/zinc/24/01/33/346240133.db2.gz ILSMOHRTOLDAKG-XVMZJDAESA-N 1 0 234.407 3.896 40 5 BHBBRO C[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000004024039 176238175 /nfs/dbraw/zinc/23/81/75/176238175.db2.gz MYPNHOGWHLJRIM-CEPMMTIFSA-N 1 0 220.380 3.506 40 5 BHBBRO C[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000004024040 177208359 /nfs/dbraw/zinc/20/83/59/177208359.db2.gz MYPNHOGWHLJRIM-PNMZXMJCSA-N 1 0 220.380 3.506 40 5 BHBBRO C[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 ZINC000004026735 177388080 /nfs/dbraw/zinc/38/80/80/177388080.db2.gz YVAWUUIIEPCDHH-PNMZXMJCSA-N 1 0 220.380 3.506 40 5 BHBBRO CC[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 ZINC000004061868 171143600 /nfs/dbraw/zinc/14/36/00/171143600.db2.gz VIWFGNRJHKAKFA-ZIAVVELASA-N 1 0 234.407 3.896 40 5 BHBBRO CC[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 ZINC000004061869 346242030 /nfs/dbraw/zinc/24/20/30/346242030.db2.gz VIWFGNRJHKAKFA-XVMZJDAESA-N 1 0 234.407 3.896 40 5 BHBBRO CC[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000004063063 171060887 /nfs/dbraw/zinc/06/08/87/171060887.db2.gz XEIRLELZFSWURC-ZIAVVELASA-N 1 0 234.407 3.896 40 5 BHBBRO CC[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000004063066 346241913 /nfs/dbraw/zinc/24/19/13/346241913.db2.gz XEIRLELZFSWURC-XVMZJDAESA-N 1 0 234.407 3.896 40 5 BHBBRO CC[C@@H]1C[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000004083854 171143258 /nfs/dbraw/zinc/14/32/58/171143258.db2.gz YOCUVURHTLTTOB-CEPMMTIFSA-N 1 0 220.380 3.506 40 5 BHBBRO C[C@H]1CC[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 ZINC000004595186 346251411 /nfs/dbraw/zinc/25/14/11/346251411.db2.gz MYPNHOGWHLJRIM-MUWBKCKESA-N 1 0 220.380 3.506 40 5 BHBBRO CC[C@@H]1CC[N+]2(C)CCC3=C(CCC3)[C@]2(C)C1 ZINC000004595189 171060405 /nfs/dbraw/zinc/06/04/05/171060405.db2.gz TUALWOICWDRQRR-WBTZKQGOSA-N 1 0 234.407 3.896 40 5 BHBBRO CC[C@H]1CC[N+]2(C)CCC3=C(CCC3)[C@]2(C)C1 ZINC000004595190 346251514 /nfs/dbraw/zinc/25/15/14/346251514.db2.gz TUALWOICWDRQRR-CCBDSKLWSA-N 1 0 234.407 3.896 40 5 BHBBRO CC1=C[C@@H](C)[C@H](C[N+]2(C)CCCCC2)[C@H](C)C1 ZINC000004729213 168125186 /nfs/dbraw/zinc/12/51/86/168125186.db2.gz AVQDCQVAUHGUCI-OAGGEKHMSA-N 1 0 236.423 3.855 40 5 BHBBRO CC1=C[C@@H](C)[C@H](C[N+]2(C)CCCCC2)[C@@H](C)C1 ZINC000004729215 168125772 /nfs/dbraw/zinc/12/57/72/168125772.db2.gz AVQDCQVAUHGUCI-PMPSAXMXSA-N 1 0 236.423 3.855 40 5 BHBBRO N#[N+]c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2 ZINC000005004846 187247790 /nfs/dbraw/zinc/24/77/90/187247790.db2.gz QSSXEYLJIWDCIY-UHFFFAOYSA-N 1 0 238.226 3.651 40 5 BHBBRO CC[N+](CC)(CC)Cc1cc2ccccc2o1 ZINC000005007617 346257468 /nfs/dbraw/zinc/25/74/68/346257468.db2.gz MMYRXAHAMDCRJP-UHFFFAOYSA-N 1 0 232.347 3.809 40 5 BHBBRO O=[N+]([O-])c1ccc(-c2csc[s+]2)cc1 ZINC000005575408 346258721 /nfs/dbraw/zinc/25/87/21/346258721.db2.gz AAXVCKIYNGXFFC-UHFFFAOYSA-N 1 0 224.286 3.666 40 5 BHBBRO C[N+](C)(C)[C@@H](Cc1ccccc1)c1ccccc1 ZINC000006519621 384156576 /nfs/dbraw/zinc/15/65/76/384156576.db2.gz QTBVMSSHRJNYQG-KRWDZBQOSA-N 1 0 240.370 3.677 40 5 BHBBRO NC(=[NH2+])c1ccc2ccc3cccc4ccc1c2c34 ZINC000026894893 181195111 /nfs/dbraw/zinc/19/51/11/181195111.db2.gz JYJSZOYTPBWFKE-UHFFFAOYSA-N 1 0 244.297 3.868 40 5 BHBBRO CC(C)(C)c1cc([N+](C)(C)C)cc(C(C)(C)C)n1 ZINC000031948087 343226218 /nfs/dbraw/zinc/22/62/18/343226218.db2.gz ONZNFRWLXKJHBT-UHFFFAOYSA-N 1 0 249.422 3.873 40 5 BHBBRO c1ccc2c(c1)c1ccccc1c1c2CC[NH2+]C1 ZINC000031959945 183454954 /nfs/dbraw/zinc/45/49/54/183454954.db2.gz KGDBXIQSIOMRLB-UHFFFAOYSA-N 1 0 233.314 3.639 40 5 BHBBRO CC[C@@H]1CCC[C@@H]2CCCC[C@@H]1[N+]2(C)C ZINC000071785336 170992949 /nfs/dbraw/zinc/99/29/49/170992949.db2.gz OCAVUXHIHJFFPZ-RDBSUJKOSA-N 1 0 210.385 3.584 40 5 BHBBRO CC[C@H]1CCC[C@@H]2CCCC[C@@H]1[N+]2(C)C ZINC000071785337 384004199 /nfs/dbraw/zinc/00/41/99/384004199.db2.gz OCAVUXHIHJFFPZ-IHRRRGAJSA-N 1 0 210.385 3.584 40 5 BHBBRO CC[C@@H]1CCC[C@H]2CCCC[C@@H]1[N+]2(C)C ZINC000071785338 171003267 /nfs/dbraw/zinc/00/32/67/171003267.db2.gz OCAVUXHIHJFFPZ-MCIONIFRSA-N 1 0 210.385 3.584 40 5 BHBBRO CC[C@H]1CCC[C@H]2CCCC[C@@H]1[N+]2(C)C ZINC000071785339 384003815 /nfs/dbraw/zinc/00/38/15/384003815.db2.gz OCAVUXHIHJFFPZ-MJBXVCDLSA-N 1 0 210.385 3.584 40 5 BHBBRO CC1=C[C@@H](C)[C@@H](C[N+]2(C)CCCCC2)[C@H](C)C1 ZINC000101155229 168124690 /nfs/dbraw/zinc/12/46/90/168124690.db2.gz AVQDCQVAUHGUCI-BZUAXINKSA-N 1 0 236.423 3.855 40 5 BHBBRO C[N+](C)(C)CCCCCC[Si](C)(C)C ZINC000195784618 397901600 /nfs/dbraw/zinc/90/16/00/397901600.db2.gz CVBNVKKHTULAOF-UHFFFAOYSA-N 1 0 216.465 3.591 40 5 BHBBRO CC[C@@H]1CC[N@@+]2(C)CCC3=C(CCC3)[C@]2(C)C1 ZINC000245232346 523370681 /nfs/dbraw/zinc/37/06/81/523370681.db2.gz TUALWOICWDRQRR-COXVUDFISA-N 1 0 234.407 3.896 40 5 BHBBRO CC[C@@H]1CC[N@+]2(C)CCC3=C(CCC3)[C@@]2(C)C1 ZINC000245232347 523371846 /nfs/dbraw/zinc/37/18/46/523371846.db2.gz TUALWOICWDRQRR-KBRIMQKVSA-N 1 0 234.407 3.896 40 5 BHBBRO CC[C@@H]1CC[N@+]2(C)CCC3=C(CCC3)[C@]2(C)C1 ZINC000245232348 523370905 /nfs/dbraw/zinc/37/09/05/523370905.db2.gz TUALWOICWDRQRR-XOKHGSTOSA-N 1 0 234.407 3.896 40 5 BHBBRO CC[C@@H]1CC[N@@+]2(C)CCC3=C(CCC3)[C@@]2(C)C1 ZINC000245232349 523371370 /nfs/dbraw/zinc/37/13/70/523371370.db2.gz TUALWOICWDRQRR-XYPHTWIQSA-N 1 0 234.407 3.896 40 5 BHBBRO CC[C@@H]1C[C@@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 ZINC000245232596 523550115 /nfs/dbraw/zinc/55/01/15/523550115.db2.gz YOCUVURHTLTTOB-KCXAZCMYSA-N 1 0 220.380 3.506 40 5 BHBBRO CC[C@@H]1C[C@@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 ZINC000245232597 523549997 /nfs/dbraw/zinc/54/99/97/523549997.db2.gz YOCUVURHTLTTOB-UHOFOFEASA-N 1 0 220.380 3.506 40 5 BHBBRO