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)c1ccc(Nc2cc(C)nc3c(C)cccc23)cc1 ZINC000000303343 169602906 /nfs/dbraw/zinc/60/29/06/169602906.db2.gz LIUFYSTXJLHGRW-UHFFFAOYSA-N 0 1 290.366 4.798 40 0 CJABMN Cc1ccn2c(c1)nc(C(C)C)c2NC1CCCCC1 ZINC000000411912 567929773 /nfs/dbraw/zinc/92/97/73/567929773.db2.gz ZBWSHOLUYWNVJW-UHFFFAOYSA-N 0 1 271.408 4.511 40 0 CJABMN O=Cc1cc(Cc2cccc3ccccc32)cc(Cl)c1O ZINC000000570147 570370003 /nfs/dbraw/zinc/37/00/03/570370003.db2.gz SYEOLDXYOBLSCA-UHFFFAOYSA-N 0 1 296.753 4.602 40 0 CJABMN Cc1cccn2c1nc(C(C)C)c2NC1CCCCC1 ZINC000000904159 567835440 /nfs/dbraw/zinc/83/54/40/567835440.db2.gz CFZCWWIBOAZEPA-UHFFFAOYSA-N 0 1 271.408 4.511 40 0 CJABMN Cc1c2sc3ccccc3c2c(C)c2c1C=NCC2 ZINC000001714255 567842454 /nfs/dbraw/zinc/84/24/54/567842454.db2.gz NODXAPLUEIVVTF-UHFFFAOYSA-N 0 1 265.381 4.646 40 0 CJABMN Oc1c(Cl)cc(Cl)cc1/C=C1\C=Nc2ccccc21 ZINC000001735913 567842962 /nfs/dbraw/zinc/84/29/62/567842962.db2.gz NQHUPKIMJCDOLJ-BJMVGYQFSA-N 0 1 290.149 4.956 40 0 CJABMN C[C@H](NCc1ccccc1)c1ccc(Cl)cc1Cl ZINC000002575968 567848392 /nfs/dbraw/zinc/84/83/92/567848392.db2.gz OQTBAOKCXSPYKE-NSHDSACASA-N 0 1 280.198 4.844 40 0 CJABMN CCC[C@@H](C)O[P@](=O)(O[C@@H](C)CCC)c1ccccc1 ZINC000003086397 567851208 /nfs/dbraw/zinc/85/12/08/567851208.db2.gz ZLQURVBEEVWSPF-DBIVSCPCSA-N 0 1 298.363 4.915 40 0 CJABMN C[C@@H](NCc1ccccc1)c1ccc(Cl)cc1Cl ZINC000004240689 567856400 /nfs/dbraw/zinc/85/64/00/567856400.db2.gz OQTBAOKCXSPYKE-LLVKDONJSA-N 0 1 280.198 4.844 40 0 CJABMN Clc1ccccc1CCc1cc(-c2ccccc2)[nH]n1 ZINC000004880036 170035510 /nfs/dbraw/zinc/03/55/10/170035510.db2.gz ZJDUXKYOJDLSHQ-UHFFFAOYSA-N 0 1 282.774 4.515 40 0 CJABMN Cc1ccc(C)c(Nc2cc(C)nc3ccccc32)c1 ZINC000004959730 261063726 /nfs/dbraw/zinc/06/37/26/261063726.db2.gz LJYLPQOBMDZHNZ-UHFFFAOYSA-N 0 1 262.356 4.904 40 0 CJABMN Clc1ccc2oc(C3C=Nc4ccccc4N=C3)nc2c1 ZINC000005332189 170086606 /nfs/dbraw/zinc/08/66/06/170086606.db2.gz ZKUMNPPOSNVQPJ-UHFFFAOYSA-N 0 1 295.729 4.650 40 0 CJABMN c1ccc(-c2[nH]nnc2-c2ccc(-c3ccccc3)cc2)cc1 ZINC000005532241 170109318 /nfs/dbraw/zinc/10/93/18/170109318.db2.gz YOXZCTYPADZHJH-UHFFFAOYSA-N 0 1 297.361 4.806 40 0 CJABMN c1ccc(-c2nn[nH]c2-c2ccc(-c3ccccc3)cc2)cc1 ZINC000005532241 170109317 /nfs/dbraw/zinc/10/93/17/170109317.db2.gz YOXZCTYPADZHJH-UHFFFAOYSA-N 0 1 297.361 4.806 40 0 CJABMN Cc1cc2nc(SCc3ccccc3F)[nH]c2c(C)c1 ZINC000005612109 567075761 /nfs/dbraw/zinc/07/57/61/567075761.db2.gz SWHSBAKBLLVOIB-UHFFFAOYSA-N 0 1 286.375 4.611 40 0 CJABMN Clc1cc2nc(-c3ccccc3)[nH]c2c(Cl)c1 ZINC000006694702 170227021 /nfs/dbraw/zinc/22/70/21/170227021.db2.gz BPTPZEQDECOOQT-UHFFFAOYSA-N 0 1 263.127 4.537 40 0 CJABMN CCC1=Nc2ccccc2NC(=N)C1c1ccc(Cl)cc1 ZINC000013637114 567866765 /nfs/dbraw/zinc/86/67/65/567866765.db2.gz KPQBWSFNINIADO-UHFFFAOYSA-N 0 1 297.789 4.576 40 0 CJABMN Cc1ccc2nc(SCc3ccc(C)cc3C)[nH]c2c1 ZINC000016284747 567872467 /nfs/dbraw/zinc/87/24/67/567872467.db2.gz HYQUKUVODWVYIT-UHFFFAOYSA-N 0 1 282.412 4.780 40 0 CJABMN CC1=Nc2ccccc2NC(c2ccc(Cl)cc2)=C1 ZINC000016608000 567873378 /nfs/dbraw/zinc/87/33/78/567873378.db2.gz OQFHCTBHSWDEHI-UHFFFAOYSA-N 0 1 268.747 4.899 40 0 CJABMN Oc1c(Cl)cc(Cl)cc1/C=C1/C=Nc2ccccc21 ZINC000017023372 567874659 /nfs/dbraw/zinc/87/46/59/567874659.db2.gz NQHUPKIMJCDOLJ-YHYXMXQVSA-N 0 1 290.149 4.956 40 0 CJABMN CC1(C)Cc2ccccc2CN1Cc1ccccc1Cl ZINC000019594080 567878026 /nfs/dbraw/zinc/87/80/26/567878026.db2.gz YGBJJNGCBIYJHW-UHFFFAOYSA-N 0 1 285.818 4.677 40 0 CJABMN CC1(C)Cc2ccccc2C[N@H+]1Cc1ccccc1Cl ZINC000019594080 567878025 /nfs/dbraw/zinc/87/80/25/567878025.db2.gz YGBJJNGCBIYJHW-UHFFFAOYSA-N 0 1 285.818 4.677 40 0 CJABMN CCC1=Nc2ccccc2NC(=N)C1c1cccc(Cl)c1 ZINC000020635377 171268181 /nfs/dbraw/zinc/26/81/81/171268181.db2.gz WENVWGVZQOSMJJ-UHFFFAOYSA-N 0 1 297.789 4.576 40 0 CJABMN Nc1ccc2nc(-c3cccc4c(Cl)cccc34)[nH]c2c1 ZINC000022124697 171353825 /nfs/dbraw/zinc/35/38/25/171353825.db2.gz UBSXEBPHZYMZEG-UHFFFAOYSA-N 0 1 293.757 4.619 40 0 CJABMN Fc1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1 ZINC000035242271 172078397 /nfs/dbraw/zinc/07/83/97/172078397.db2.gz MIBDMFMVTWPXLQ-UHFFFAOYSA-N 0 1 272.710 4.536 40 0 CJABMN Clc1nc2ccccc2c2nc(C3CCCCC3)[nH]c21 ZINC000035875322 567083525 /nfs/dbraw/zinc/08/35/25/567083525.db2.gz QFTZGHMEQSNDMN-UHFFFAOYSA-N 0 1 285.778 4.812 40 0 CJABMN CC(C)(C)c1ccc(-c2nc(-c3cccc(F)c3)n[nH]2)cc1 ZINC000040164172 174197558 /nfs/dbraw/zinc/19/75/58/174197558.db2.gz ASEQPUOIVWLZGQ-UHFFFAOYSA-N 0 1 295.361 4.575 40 0 CJABMN CC(C)(C)c1ccc(-c2n[nH]c(-c3cccc(F)c3)n2)cc1 ZINC000040164172 174197557 /nfs/dbraw/zinc/19/75/57/174197557.db2.gz ASEQPUOIVWLZGQ-UHFFFAOYSA-N 0 1 295.361 4.575 40 0 CJABMN CC(C)(C)c1ccc(-c2nnc(-c3ccc(F)cc3)[nH]2)cc1 ZINC000040175835 174201789 /nfs/dbraw/zinc/20/17/89/174201789.db2.gz IFGINMXOIQSQHJ-UHFFFAOYSA-N 0 1 295.361 4.575 40 0 CJABMN CC(C)(C)c1ccc(-c2n[nH]c(-c3ccc(F)cc3)n2)cc1 ZINC000040175835 174201787 /nfs/dbraw/zinc/20/17/87/174201787.db2.gz IFGINMXOIQSQHJ-UHFFFAOYSA-N 0 1 295.361 4.575 40 0 CJABMN Cc1ccc2nc(-c3c(Cl)cccc3Cl)[nH]c2c1 ZINC000041005822 174448775 /nfs/dbraw/zinc/44/87/75/174448775.db2.gz IEWWWNSDPRCLCW-UHFFFAOYSA-N 0 1 277.154 4.845 40 0 CJABMN Cc1nc2ccc(-c3cccc4ccccc43)cc2[nH]1 ZINC000057469796 567948354 /nfs/dbraw/zinc/94/83/54/567948354.db2.gz FBSSVVPDMYCEEP-UHFFFAOYSA-N 0 1 258.324 4.692 40 0 CJABMN Cc1cc2nc(-c3ccc(C(C)C)cc3)[nH]c2c(C)c1 ZINC000070462752 566866062 /nfs/dbraw/zinc/86/60/62/566866062.db2.gz QJCRLMJNWMFMRO-UHFFFAOYSA-N 0 1 264.372 4.970 40 0 CJABMN Cc1cc2nc(-c3cccc4ccccc43)[nH]c2c(C)c1 ZINC000070462755 566865449 /nfs/dbraw/zinc/86/54/49/566865449.db2.gz CERUMRDKUFRAGZ-UHFFFAOYSA-N 0 1 272.351 5.000 40 0 CJABMN Cc1cc2nc(-c3ccc4ccccc4c3)[nH]c2c(C)c1 ZINC000070462758 566865539 /nfs/dbraw/zinc/86/55/39/566865539.db2.gz JVXXGAYLNNLVQU-UHFFFAOYSA-N 0 1 272.351 5.000 40 0 CJABMN Cc1cc2nc(-c3ccccc3Cl)[nH]c2c(C)c1 ZINC000070462760 566865576 /nfs/dbraw/zinc/86/55/76/566865576.db2.gz YXPCKRVGIDRZKT-UHFFFAOYSA-N 0 1 256.736 4.500 40 0 CJABMN Cc1cc2nc(-c3cccc(Cl)c3)[nH]c2c(C)c1 ZINC000070462763 566865779 /nfs/dbraw/zinc/86/57/79/566865779.db2.gz DBQMMZFNOBCSEU-UHFFFAOYSA-N 0 1 256.736 4.500 40 0 CJABMN Cc1cc2nc(-c3ccc(Cl)cc3)[nH]c2c(C)c1 ZINC000070462768 566865188 /nfs/dbraw/zinc/86/51/88/566865188.db2.gz PRWUVOVYMVVRIG-UHFFFAOYSA-N 0 1 256.736 4.500 40 0 CJABMN Cc1cc2nc(-c3ccc(C)c(Cl)c3)[nH]c2c(C)c1 ZINC000070462775 566865721 /nfs/dbraw/zinc/86/57/21/566865721.db2.gz UYCWZMVRVBKQOZ-UHFFFAOYSA-N 0 1 270.763 4.809 40 0 CJABMN COc1ccc(-c2nc3cc(C)cc(C)c3[nH]2)cc1Cl ZINC000070462785 566866499 /nfs/dbraw/zinc/86/64/99/566866499.db2.gz VDDJVYDZDOFRRV-UHFFFAOYSA-N 0 1 286.762 4.509 40 0 CJABMN CSc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072216907 567921349 /nfs/dbraw/zinc/92/13/49/567921349.db2.gz ZCUJJONCGSLCBZ-KRWDZBQOSA-N 0 1 298.455 4.531 40 0 CJABMN CSc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072216908 567921357 /nfs/dbraw/zinc/92/13/57/567921357.db2.gz ZCUJJONCGSLCBZ-QGZVFWFLSA-N 0 1 298.455 4.531 40 0 CJABMN CCSc1ccc([C@@H]2CCCN2Cc2ccccc2)cn1 ZINC000072217110 567921305 /nfs/dbraw/zinc/92/13/05/567921305.db2.gz KGJVNPVVMKQXOM-KRWDZBQOSA-N 0 1 298.455 4.531 40 0 CJABMN CCSc1ccc([C@H]2CCCN2Cc2ccccc2)cn1 ZINC000072217111 567921035 /nfs/dbraw/zinc/92/10/35/567921035.db2.gz KGJVNPVVMKQXOM-QGZVFWFLSA-N 0 1 298.455 4.531 40 0 CJABMN CN1CCCC[C@@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217255 567919625 /nfs/dbraw/zinc/91/96/25/567919625.db2.gz MUHXNDAUGKACRY-MRXNPFEDSA-N 0 1 290.476 4.663 40 0 CJABMN CN1CCCC[C@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217256 567919714 /nfs/dbraw/zinc/91/97/14/567919714.db2.gz MUHXNDAUGKACRY-INIZCTEOSA-N 0 1 290.476 4.663 40 0 CJABMN CN1CCCC[C@@H]1c1cccnc1SC1CCCCC1 ZINC000072217315 567919982 /nfs/dbraw/zinc/91/99/82/567919982.db2.gz ZPEUWVAZKPHVJQ-MRXNPFEDSA-N 0 1 290.476 4.663 40 0 CJABMN CN1CCCC[C@H]1c1cccnc1SC1CCCCC1 ZINC000072217316 567920013 /nfs/dbraw/zinc/92/00/13/567920013.db2.gz ZPEUWVAZKPHVJQ-INIZCTEOSA-N 0 1 290.476 4.663 40 0 CJABMN CCN1CCCC[C@@H]1c1ccc(SC(C)(C)C)nc1 ZINC000072217377 567919730 /nfs/dbraw/zinc/91/97/30/567919730.db2.gz PSJDMMCBRIGYNV-CQSZACIVSA-N 0 1 278.465 4.519 40 0 CJABMN CCN1CCCC[C@H]1c1ccc(SC(C)(C)C)nc1 ZINC000072217378 567919774 /nfs/dbraw/zinc/91/97/74/567919774.db2.gz PSJDMMCBRIGYNV-AWEZNQCLSA-N 0 1 278.465 4.519 40 0 CJABMN CCN1CCCC[C@@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217617 567920518 /nfs/dbraw/zinc/92/05/18/567920518.db2.gz BTIQOZGBPFJCBZ-QGZVFWFLSA-N 0 1 298.455 4.780 40 0 CJABMN CCN1CCCC[C@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217618 567920185 /nfs/dbraw/zinc/92/01/85/567920185.db2.gz BTIQOZGBPFJCBZ-KRWDZBQOSA-N 0 1 298.455 4.780 40 0 CJABMN Cc1cc(Cl)cc2[nH]c(-c3ccc(Cl)cc3)nc21 ZINC000073633912 567890146 /nfs/dbraw/zinc/89/01/46/567890146.db2.gz SHDJHHIKNXZGHY-UHFFFAOYSA-N 0 1 277.154 4.845 40 0 CJABMN Cc1ccc(O[C@@H](C)c2nc3cc(C)cc(C)c3[nH]2)cc1 ZINC000082087026 567906878 /nfs/dbraw/zinc/90/68/78/567906878.db2.gz WSMQAACXFNTDIZ-AWEZNQCLSA-N 0 1 280.371 4.628 40 0 CJABMN Cc1ccc(O[C@H](C)c2nc3cc(C)cc(C)c3[nH]2)cc1 ZINC000082087028 567907032 /nfs/dbraw/zinc/90/70/32/567907032.db2.gz WSMQAACXFNTDIZ-CQSZACIVSA-N 0 1 280.371 4.628 40 0 CJABMN Fc1ccc(C(c2ccc(F)cc2)N2CCCCC2)cc1 ZINC000089212511 567897418 /nfs/dbraw/zinc/89/74/18/567897418.db2.gz WTOSWPBNFCJVHA-UHFFFAOYSA-N 0 1 287.353 4.540 40 0 CJABMN Brc1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1 ZINC000095094726 567908988 /nfs/dbraw/zinc/90/89/88/567908988.db2.gz ZYWDCRQEDVOXGR-UHFFFAOYSA-N 0 1 299.171 4.506 40 0 CJABMN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1 ZINC000095094730 567884320 /nfs/dbraw/zinc/88/43/20/567884320.db2.gz GRFYWAXTYZYSKS-UHFFFAOYSA-N 0 1 268.747 4.706 40 0 CJABMN Cc1ccc(-c2cc(-c3ccccc3Cl)n[nH]2)cc1 ZINC000095094739 567940277 /nfs/dbraw/zinc/94/02/77/567940277.db2.gz PJEXULVUULGQQO-UHFFFAOYSA-N 0 1 268.747 4.706 40 0 CJABMN Cc1ccc(-c2cc(-c3ccc4ccccc4n3)[nH]n2)cc1 ZINC000095094774 567940066 /nfs/dbraw/zinc/94/00/66/567940066.db2.gz HYJYGEDXWDZUON-UHFFFAOYSA-N 0 1 285.350 4.600 40 0 CJABMN Cc1cccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)c1 ZINC000095094778 567128333 /nfs/dbraw/zinc/12/83/33/567128333.db2.gz OYJUEHRSKDIJHC-UHFFFAOYSA-N 0 1 268.747 4.706 40 0 CJABMN CCc1ccc(-c2cc(-c3cccc(C)c3)n[nH]2)cc1 ZINC000095094780 567127801 /nfs/dbraw/zinc/12/78/01/567127801.db2.gz AZYGBKDIECFWEB-UHFFFAOYSA-N 0 1 262.356 4.615 40 0 CJABMN Cc1nc2ccc(F)cc2c(Nc2ccccc2)c1C ZINC000095951599 185040200 /nfs/dbraw/zinc/04/02/00/185040200.db2.gz UYNKXHWTAWAHTR-UHFFFAOYSA-N 0 1 266.319 4.734 40 0 CJABMN N=C(c1cccs1)c1ccccc1Cc1ccccc1 ZINC000104074651 567915972 /nfs/dbraw/zinc/91/59/72/567915972.db2.gz DEMNKAXIQISAOV-UHFFFAOYSA-N 0 1 277.392 4.755 40 0 CJABMN O=C1CC[P@](=O)(Cc2ccccc2)C1c1ccccc1 ZINC000104183561 567916202 /nfs/dbraw/zinc/91/62/02/567916202.db2.gz FGCDCVAQEKKSMZ-FQEVSTJZSA-N 0 1 284.295 4.880 40 0 CJABMN O=C1CC[P@@](=O)(Cc2ccccc2)C1c1ccccc1 ZINC000104183562 567916220 /nfs/dbraw/zinc/91/62/20/567916220.db2.gz FGCDCVAQEKKSMZ-HXUWFJFHSA-N 0 1 284.295 4.880 40 0 CJABMN Cc1cc2nc(-c3c(F)cccc3Cl)[nH]c2c(C)c1 ZINC000122373790 187029272 /nfs/dbraw/zinc/02/92/72/187029272.db2.gz JINCLTBUZCAZAH-UHFFFAOYSA-N 0 1 274.726 4.639 40 0 CJABMN Cc1ccccc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 ZINC000216913041 230396585 /nfs/dbraw/zinc/39/65/85/230396585.db2.gz KXWPXQPOASOQAE-UHFFFAOYSA-N 0 1 277.154 4.845 40 0 CJABMN Cc1cccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1 ZINC000216913081 534556335 /nfs/dbraw/zinc/55/63/35/534556335.db2.gz UKNAEDRCDDUPQG-UHFFFAOYSA-N 0 1 277.154 4.845 40 0 CJABMN Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 ZINC000216913115 230396569 /nfs/dbraw/zinc/39/65/69/230396569.db2.gz AKLSAQZWKLYCRY-UHFFFAOYSA-N 0 1 277.154 4.845 40 0 CJABMN Fc1ccccc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 ZINC000216913947 230396589 /nfs/dbraw/zinc/39/65/89/230396589.db2.gz AUQXTVHPMFHKSX-UHFFFAOYSA-N 0 1 281.117 4.676 40 0 CJABMN Fc1cccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1 ZINC000216914067 534513293 /nfs/dbraw/zinc/51/32/93/534513293.db2.gz NWLMKIYQLWNWKW-UHFFFAOYSA-N 0 1 281.117 4.676 40 0 CJABMN Fc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 ZINC000216914236 534455953 /nfs/dbraw/zinc/45/59/53/534455953.db2.gz JPMNBRDUOAWMCJ-UHFFFAOYSA-N 0 1 281.117 4.676 40 0 CJABMN COc1cc2nc(-c3cccc(Cl)c3)[nH]c2c(Cl)c1 ZINC000216915382 533174171 /nfs/dbraw/zinc/17/41/71/533174171.db2.gz JFHVGIRMFIYWCT-UHFFFAOYSA-N 0 1 293.153 4.545 40 0 CJABMN CC(C)c1nc2cc(C(C)C)cc(Br)c2[nH]1 ZINC000575424279 566933482 /nfs/dbraw/zinc/93/34/82/566933482.db2.gz YDIMCODKBPZSMH-UHFFFAOYSA-N 0 1 281.197 4.572 40 0 CJABMN