smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)[nH+]cc(C1CCCC1)c2C ZINC000001566864 175203414 /nfs/dbraw/zinc/20/34/14/175203414.db2.gz ACDRFAUBBFRORF-UHFFFAOYSA-N 1 2 241.334 4.209 40 0 BIABLO CC[NH+](CC)c1ccccc1-c1ccccc1 ZINC000001693367 383922901 /nfs/dbraw/zinc/92/29/01/383922901.db2.gz BLROTFZIXNUYOC-UHFFFAOYSA-N 1 2 225.335 4.200 40 0 BIABLO CC(C)(C)c1[nH]c2cc(Cl)c(Cl)cc2[nH+]1 ZINC000001722352 188334510 /nfs/dbraw/zinc/33/45/10/188334510.db2.gz LUSQPSALCXODDG-UHFFFAOYSA-N 1 2 243.137 4.167 40 0 BIABLO c1c[nH+]c2c(c1)CCCCCCCCCC2 ZINC000002141030 383951333 /nfs/dbraw/zinc/95/13/33/383951333.db2.gz KEOGXNQAWCDJJN-UHFFFAOYSA-N 1 2 217.356 4.301 40 0 BIABLO Cc1ccc(C)c([C@@H](C)c2ccc(C)[nH+]c2)c1 ZINC000003094619 385110459 /nfs/dbraw/zinc/11/04/59/385110459.db2.gz PJZNPNOOUIVWDW-AWEZNQCLSA-N 1 2 225.335 4.159 40 0 BIABLO Cc1ccc(C)c([C@H](C)c2ccc(C)[nH+]c2)c1 ZINC000003094620 371869180 /nfs/dbraw/zinc/86/91/80/371869180.db2.gz PJZNPNOOUIVWDW-CQSZACIVSA-N 1 2 225.335 4.159 40 0 BIABLO C=Cc1cc(C(C)(C)C)[nH+]c(C(C)(C)C)c1 ZINC000004520914 191119379 /nfs/dbraw/zinc/11/93/79/191119379.db2.gz GBSLUFZHJQCOMV-UHFFFAOYSA-N 1 2 217.356 4.320 40 0 BIABLO CCCC[C@H](CC)COC(=[NH2+])Nc1ccccc1 ZINC000004705681 342751051 /nfs/dbraw/zinc/75/10/51/342751051.db2.gz DLEBDJHILKQZMF-ZDUSSCGKSA-N 1 2 248.370 4.266 40 0 BIABLO Cc1cc2c(c(C)[nH+]1)Cc1ccc3ccccc3c1-2 ZINC000005337060 178283538 /nfs/dbraw/zinc/28/35/38/178283538.db2.gz BJBXGNJUUOBXHI-UHFFFAOYSA-N 1 2 245.325 4.423 40 0 BIABLO CCCC[C@@H](CC)c1[nH]c2ccccc2[nH+]1 ZINC000005385583 342763001 /nfs/dbraw/zinc/76/30/01/342763001.db2.gz VSMPBJCKGWINIB-LLVKDONJSA-N 1 2 216.328 4.247 40 0 BIABLO CCCC[C@H](CC)c1[nH]c2ccccc2[nH+]1 ZINC000005385593 169000801 /nfs/dbraw/zinc/00/08/01/169000801.db2.gz VSMPBJCKGWINIB-NSHDSACASA-N 1 2 216.328 4.247 40 0 BIABLO CCCCCCc1ccc2ccc(C)[nH+]c2c1O ZINC000005393196 342763108 /nfs/dbraw/zinc/76/31/08/342763108.db2.gz HZDCFWAIEZPBLH-UHFFFAOYSA-N 1 2 243.350 4.372 40 0 BIABLO c1ccc2cc3c(cc2c1)Nc1ccc[nH+]c1N3 ZINC000005940433 384137998 /nfs/dbraw/zinc/13/79/98/384137998.db2.gz GQWSJOKTZNIEOL-UHFFFAOYSA-N 1 2 233.274 4.035 40 0 BIABLO CCCC[C@@H](CC)COC(=[NH2+])Nc1ccccc1 ZINC000008617713 342801239 /nfs/dbraw/zinc/80/12/39/342801239.db2.gz DLEBDJHILKQZMF-CYBMUJFWSA-N 1 2 248.370 4.266 40 0 BIABLO CCCCC1(c2cc[nH+]c(C)c2)CCSCC1 ZINC000008701092 388610817 /nfs/dbraw/zinc/61/08/17/388610817.db2.gz LASSGLGABLCEEM-UHFFFAOYSA-N 1 2 249.423 4.345 40 0 BIABLO c1ccc(CCc2[nH+]ccc3ccccc32)cc1 ZINC000013283080 183394612 /nfs/dbraw/zinc/39/46/12/183394612.db2.gz FERCLXHDANFYLI-UHFFFAOYSA-N 1 2 233.314 4.020 40 0 BIABLO CC(C)c1ccc(OC(=[NH2+])c2ccccc2)cc1 ZINC000017060105 342920009 /nfs/dbraw/zinc/92/00/09/342920009.db2.gz LOTJZKIXOSPMAR-UHFFFAOYSA-N 1 2 239.318 4.214 40 0 BIABLO CCCCOC(=[NH2+])N(CCCC)c1ccccc1 ZINC000017300609 342923150 /nfs/dbraw/zinc/92/31/50/342923150.db2.gz XOQLTAJYVBLFLC-UHFFFAOYSA-N 1 2 248.370 4.045 40 0 BIABLO CCCCC[C@@H](C)N([NH3+])[C@@H](C)CCCCC ZINC000019167497 168741418 /nfs/dbraw/zinc/74/14/18/168741418.db2.gz LFAWSNLCLAWVDE-OKILXGFUSA-N 1 2 228.424 4.100 40 0 BIABLO CCCCC[C@H](C)N([NH3+])[C@@H](C)CCCCC ZINC000019167500 342942902 /nfs/dbraw/zinc/94/29/02/342942902.db2.gz LFAWSNLCLAWVDE-KBPBESRZSA-N 1 2 228.424 4.100 40 0 BIABLO CCCCC[C@@H](C)N([NH3+])[C@H](C)CCCCC ZINC000019167503 342942920 /nfs/dbraw/zinc/94/29/20/342942920.db2.gz LFAWSNLCLAWVDE-ZIAGYGMSSA-N 1 2 228.424 4.100 40 0 BIABLO CCCCC[C@@H](C)[NH2+]N[C@@H](C)CCCCC ZINC000019167519 342942925 /nfs/dbraw/zinc/94/29/25/342942925.db2.gz MDZLHCJCSRUVGL-OKILXGFUSA-N 1 2 228.424 4.018 40 0 BIABLO CCCCC[C@@H](C)N[NH2+][C@@H](C)CCCCC ZINC000019167519 342942924 /nfs/dbraw/zinc/94/29/24/342942924.db2.gz MDZLHCJCSRUVGL-OKILXGFUSA-N 1 2 228.424 4.018 40 0 BIABLO CCCCC[C@H](C)N[NH2+][C@@H](C)CCCCC ZINC000019167522 342943013 /nfs/dbraw/zinc/94/30/13/342943013.db2.gz MDZLHCJCSRUVGL-KBPBESRZSA-N 1 2 228.424 4.018 40 0 BIABLO CCCCC[C@@H](C)N[NH2+][C@H](C)CCCCC ZINC000019167524 342943007 /nfs/dbraw/zinc/94/30/07/342943007.db2.gz MDZLHCJCSRUVGL-ZIAGYGMSSA-N 1 2 228.424 4.018 40 0 BIABLO Cc1ccc(-c2[nH]c3cc(C)c(C)cc3[nH+]2)cc1 ZINC000031943796 178337005 /nfs/dbraw/zinc/33/70/05/178337005.db2.gz JDJSPQLJMCMXAV-UHFFFAOYSA-N 1 2 236.318 4.155 40 0 BIABLO CC(C)Cc1[nH]c2cc(Cl)c(Cl)cc2[nH+]1 ZINC000031943957 363185300 /nfs/dbraw/zinc/18/53/00/363185300.db2.gz SMMZGKKLOBWIBI-UHFFFAOYSA-N 1 2 243.137 4.068 40 0 BIABLO C1CCC(C2=[NH+][C@@H]3CCCC[C@@H]3SC2)CC1 ZINC000031949060 343226586 /nfs/dbraw/zinc/22/65/86/343226586.db2.gz RGGMMNHBCJTBMQ-OCCSQVGLSA-N 1 2 237.412 4.066 40 0 BIABLO C1CCC(C2=[NH+][C@H]3CCCC[C@@H]3SC2)CC1 ZINC000031949061 343226288 /nfs/dbraw/zinc/22/62/88/343226288.db2.gz RGGMMNHBCJTBMQ-JSGCOSHPSA-N 1 2 237.412 4.066 40 0 BIABLO C1CCC(C2=[NH+][C@@H]3CCCC[C@H]3SC2)CC1 ZINC000031949063 343226551 /nfs/dbraw/zinc/22/65/51/343226551.db2.gz RGGMMNHBCJTBMQ-TZMCWYRMSA-N 1 2 237.412 4.066 40 0 BIABLO C1CCC(C2=[NH+][C@H]3CCCC[C@H]3SC2)CC1 ZINC000031949065 343226536 /nfs/dbraw/zinc/22/65/36/343226536.db2.gz RGGMMNHBCJTBMQ-GXTWGEPZSA-N 1 2 237.412 4.066 40 0 BIABLO CCC[NH+](CCC)c1cccc2ccccc21 ZINC000039320475 169154615 /nfs/dbraw/zinc/15/46/15/169154615.db2.gz CZMVATBYRWGFRA-UHFFFAOYSA-N 1 2 227.351 4.466 40 0 BIABLO CCCn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000054153391 398063894 /nfs/dbraw/zinc/06/38/94/398063894.db2.gz JAFPCWYMNMNKBC-UHFFFAOYSA-N 1 2 242.366 4.494 40 0 BIABLO Cc1cc2[nH+]c(-c3ccccc3C)[nH]c2c(C)c1 ZINC000070462748 387068603 /nfs/dbraw/zinc/06/86/03/387068603.db2.gz PLBCHFZLNHRCMR-UHFFFAOYSA-N 1 2 236.318 4.155 40 0 BIABLO Cc1cccc(-c2[nH]c3c(cc(C)cc3C)[nH+]2)c1 ZINC000070462749 387067110 /nfs/dbraw/zinc/06/71/10/387067110.db2.gz QXPHMMVUAZIRRP-UHFFFAOYSA-N 1 2 236.318 4.155 40 0 BIABLO Cc1ccc(-c2[nH]c3c(cc(C)cc3C)[nH+]2)cc1 ZINC000070462750 178337458 /nfs/dbraw/zinc/33/74/58/178337458.db2.gz GVQYNYHYZXAXRJ-UHFFFAOYSA-N 1 2 236.318 4.155 40 0 BIABLO Cc1cc(SC(C)(C)C)c[nH+]c1NC(C)C ZINC000072221978 259320335 /nfs/dbraw/zinc/32/03/35/259320335.db2.gz FXYBNVKNSNKUDF-UHFFFAOYSA-N 1 2 238.400 4.101 40 0 BIABLO CCCNc1[nH+]cc(SC(C)(C)C)cc1C ZINC000072222185 259320040 /nfs/dbraw/zinc/32/00/40/259320040.db2.gz XBEBGDCWWLTBCS-UHFFFAOYSA-N 1 2 238.400 4.103 40 0 BIABLO Cc1cc(NC(C)C)[nH+]cc1SC(C)(C)C ZINC000072223017 259320840 /nfs/dbraw/zinc/32/08/40/259320840.db2.gz BBXJFAJPRDRGKS-UHFFFAOYSA-N 1 2 238.400 4.101 40 0 BIABLO CCCNc1cc(C)c(SC(C)(C)C)c[nH+]1 ZINC000072223221 259320619 /nfs/dbraw/zinc/32/06/19/259320619.db2.gz MKBFRWDDWYVDLB-UHFFFAOYSA-N 1 2 238.400 4.103 40 0 BIABLO Cc1[nH+]c(NC(C)C)ccc1SC(C)(C)C ZINC000072224059 385115132 /nfs/dbraw/zinc/11/51/32/385115132.db2.gz MPFHGMLYXNTHNI-UHFFFAOYSA-N 1 2 238.400 4.101 40 0 BIABLO CCCNc1ccc(SC(C)(C)C)c(C)[nH+]1 ZINC000072224264 384225598 /nfs/dbraw/zinc/22/55/98/384225598.db2.gz CJGGHFXKNNJRPK-UHFFFAOYSA-N 1 2 238.400 4.103 40 0 BIABLO CC(C)c1[nH]c2ccc(-c3ccccc3)cc2[nH+]1 ZINC000085399008 385164074 /nfs/dbraw/zinc/16/40/74/385164074.db2.gz WPKTZLACGTWFIP-UHFFFAOYSA-N 1 2 236.318 4.353 40 0 BIABLO Cc1cc(O)ccc1[NH2+]CC1CCCCCC1 ZINC000089065081 525339545 /nfs/dbraw/zinc/33/95/45/525339545.db2.gz VJGPFCZRKYOYJP-UHFFFAOYSA-N 1 2 233.355 4.083 40 0 BIABLO Cc1cc(OCc2ccccc2)c2ccccc2[nH+]1 ZINC000116531925 178211948 /nfs/dbraw/zinc/21/19/48/178211948.db2.gz SZCDRKCTMCDYIN-UHFFFAOYSA-N 1 2 249.313 4.122 40 0 BIABLO Oc1ccc([NH2+]CC2CCCCCCC2)cc1 ZINC000199561235 183274979 /nfs/dbraw/zinc/27/49/79/183274979.db2.gz JPWSECJBEYHZPQ-UHFFFAOYSA-N 1 2 233.355 4.165 40 0 BIABLO COc1ccc([NH2+]CC2CCCCCCC2)cc1 ZINC000199571015 175151017 /nfs/dbraw/zinc/15/10/17/175151017.db2.gz MXLFBUUMUBYMMG-UHFFFAOYSA-N 1 2 247.382 4.468 40 0 BIABLO Cc1cc[nH+]c(Nc2ccc(C)cc2Cl)c1 ZINC000228949294 525703946 /nfs/dbraw/zinc/70/39/46/525703946.db2.gz VRHFNNUNAUDZIS-UHFFFAOYSA-N 1 2 232.714 4.095 40 0 BIABLO Cc1cc[nH+]c(Nc2c(C)cccc2Cl)c1 ZINC000228952816 525703908 /nfs/dbraw/zinc/70/39/08/525703908.db2.gz DAHTWAXXSYCZBL-UHFFFAOYSA-N 1 2 232.714 4.095 40 0 BIABLO Cc1cc[nH+]c(Nc2cc(C)ccc2Cl)c1 ZINC000228952973 525703329 /nfs/dbraw/zinc/70/33/29/525703329.db2.gz ZKTCTUBYUIFAFM-UHFFFAOYSA-N 1 2 232.714 4.095 40 0 BIABLO C[C@H]1CCCn2cc(-c3ccc(Cl)cc3)[nH+]c21 ZINC000258112687 345780316 /nfs/dbraw/zinc/78/03/16/345780316.db2.gz CDVRPOIQXIKIIN-JTQLQIEISA-N 1 2 246.741 4.101 40 0 BIABLO C[C@@H]1CCCn2cc(-c3ccc(Cl)cc3)[nH+]c21 ZINC000258112691 345779955 /nfs/dbraw/zinc/77/99/55/345779955.db2.gz CDVRPOIQXIKIIN-SNVBAGLBSA-N 1 2 246.741 4.101 40 0 BIABLO C[C@H]1CCCc2[nH+]c(-c3ccc(Cl)cc3)cn21 ZINC000258183521 345781032 /nfs/dbraw/zinc/78/10/32/345781032.db2.gz FEVCZRFBEPKOIK-JTQLQIEISA-N 1 2 246.741 4.101 40 0 BIABLO C[C@@H]1CCCc2[nH+]c(-c3ccc(Cl)cc3)cn21 ZINC000258183525 345781051 /nfs/dbraw/zinc/78/10/51/345781051.db2.gz FEVCZRFBEPKOIK-SNVBAGLBSA-N 1 2 246.741 4.101 40 0 BIABLO C[C@H]1CCCn2cc(-c3ccccc3Cl)[nH+]c21 ZINC000258391607 345783481 /nfs/dbraw/zinc/78/34/81/345783481.db2.gz NGACGPFAXKWBNZ-JTQLQIEISA-N 1 2 246.741 4.101 40 0 BIABLO C[C@@H]1CCCn2cc(-c3ccccc3Cl)[nH+]c21 ZINC000258391610 345783529 /nfs/dbraw/zinc/78/35/29/345783529.db2.gz NGACGPFAXKWBNZ-SNVBAGLBSA-N 1 2 246.741 4.101 40 0 BIABLO C[C@H]1CCCc2[nH+]c(-c3ccccc3Cl)cn21 ZINC000258405025 345783713 /nfs/dbraw/zinc/78/37/13/345783713.db2.gz NUILQTNUHSXBMZ-JTQLQIEISA-N 1 2 246.741 4.101 40 0 BIABLO C[C@@H]1CCCc2[nH+]c(-c3ccccc3Cl)cn21 ZINC000258405027 345783966 /nfs/dbraw/zinc/78/39/66/345783966.db2.gz NUILQTNUHSXBMZ-SNVBAGLBSA-N 1 2 246.741 4.101 40 0 BIABLO C[C@H]1CCCn2cc(-c3cccc(Cl)c3)[nH+]c21 ZINC000258727961 345782479 /nfs/dbraw/zinc/78/24/79/345782479.db2.gz YZXRHVXKARELGL-JTQLQIEISA-N 1 2 246.741 4.101 40 0 BIABLO C[C@@H]1CCCn2cc(-c3cccc(Cl)c3)[nH+]c21 ZINC000258727962 345783026 /nfs/dbraw/zinc/78/30/26/345783026.db2.gz YZXRHVXKARELGL-SNVBAGLBSA-N 1 2 246.741 4.101 40 0 BIABLO C[C@H]1CCCc2[nH+]c(-c3cccc(Cl)c3)cn21 ZINC000258734888 345783683 /nfs/dbraw/zinc/78/36/83/345783683.db2.gz ZGIZJYODKVUNHW-JTQLQIEISA-N 1 2 246.741 4.101 40 0 BIABLO C[C@@H]1CCCc2[nH+]c(-c3cccc(Cl)c3)cn21 ZINC000258734889 343128100 /nfs/dbraw/zinc/12/81/00/343128100.db2.gz ZGIZJYODKVUNHW-SNVBAGLBSA-N 1 2 246.741 4.101 40 0 BIABLO