smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Clc1ccc(OCc2nc3ccc4ccccc4c3[nH]2)cc1 ZINC000006694788 181370857 /nfs/dbraw/zinc/37/08/57/181370857.db2.gz LMKCGDHNTNFMQY-UHFFFAOYSA-N 0 1 308.768 4.949 40 0 DJABMN c1ccc(CNCc2ccccc2OCc2ccccc2)cc1 ZINC000016480158 182046437 /nfs/dbraw/zinc/04/64/37/182046437.db2.gz SBBNQXRAFDRJBS-UHFFFAOYSA-N 0 1 303.405 4.555 40 0 DJABMN CC(C)(C)c1ccc(-c2n[nH]c(CNc3ccc(F)cc3)n2)cc1 ZINC000040174557 183043298 /nfs/dbraw/zinc/04/32/98/183043298.db2.gz VZHQWYVQDPXFTB-UHFFFAOYSA-N 0 1 324.403 4.520 40 0 DJABMN CC(C)(C)c1ccc(-c2nc(CNc3ccc(F)cc3)n[nH]2)cc1 ZINC000040174557 183043300 /nfs/dbraw/zinc/04/33/00/183043300.db2.gz VZHQWYVQDPXFTB-UHFFFAOYSA-N 0 1 324.403 4.520 40 0 DJABMN CC(C)Sc1ccc([C@H]2CCCN2Cc2ccccc2)cn1 ZINC000072217471 257124990 /nfs/dbraw/zinc/12/49/90/257124990.db2.gz WEAUYCUZRXCSCP-GOSISDBHSA-N 0 1 312.482 4.919 40 0 DJABMN CC(C)Oc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 ZINC000072211985 257127623 /nfs/dbraw/zinc/12/76/23/257127623.db2.gz NNQKJCMYHMSVGE-IBGZPJMESA-N 0 1 310.441 4.596 40 0 DJABMN Cc1cc(Nc2ccccc2C(=O)[O-])c2cc(Cl)ccc2[nH+]1 ZINC000078401639 563513518 /nfs/dbraw/zinc/51/35/18/563513518.db2.gz YYVLZXVBXXBHBR-UHFFFAOYSA-N 0 1 312.756 4.638 40 0 DJABMN Cc1cccc(-c2n[nH]c(SCc3ccc(Cl)cc3)n2)c1 ZINC000107616415 563567005 /nfs/dbraw/zinc/56/70/05/563567005.db2.gz MUXMVZXUSUYURT-UHFFFAOYSA-N 0 1 315.829 4.726 40 0 DJABMN Cc1cc2nc(-c3ccccc3Br)[nH]c2c(C)c1 ZINC000070462761 563812982 /nfs/dbraw/zinc/81/29/82/563812982.db2.gz ZUBIRBQOJVYQEF-UHFFFAOYSA-N 0 1 301.187 4.609 40 0 DJABMN COc1cc2nc(-c3ccc(OC)c(Cl)c3)[nH]c2c(Cl)c1 ZINC000216916634 563858429 /nfs/dbraw/zinc/85/84/29/563858429.db2.gz JBXMRIFRWPKUOR-UHFFFAOYSA-N 0 1 323.179 4.554 40 0 DJABMN Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c(Cl)c1 ZINC000216917402 563858829 /nfs/dbraw/zinc/85/88/29/563858829.db2.gz WRIPVDKNZVFBMM-UHFFFAOYSA-N 0 1 312.587 4.772 40 0 DJABMN Cc1ccc2nc(Nc3nc4c(cccc4Cl)s3)[nH]c2c1 ZINC000003850514 181049992 /nfs/dbraw/zinc/04/99/92/181049992.db2.gz CDBAKVQJCJTGDN-UHFFFAOYSA-N 0 1 314.801 4.878 40 0 DJABMN Cc1cc2nc(-c3cccc(Br)c3)[nH]c2cc1Cl ZINC000073638965 191333932 /nfs/dbraw/zinc/33/39/32/191333932.db2.gz YAXGRKFNPJURQP-UHFFFAOYSA-N 0 1 321.605 4.954 40 0 DJABMN Cc1cc2nc(-c3ccc(Br)cc3)[nH]c2cc1Cl ZINC000073638960 191334475 /nfs/dbraw/zinc/33/44/75/191334475.db2.gz QEXMYBQRWZNGFF-UHFFFAOYSA-N 0 1 321.605 4.954 40 0 DJABMN Fc1ccc(CNCc2ccccc2OCc2ccccc2)cc1 ZINC000016480790 182046362 /nfs/dbraw/zinc/04/63/62/182046362.db2.gz OCFFDPRPDFRXBG-UHFFFAOYSA-N 0 1 321.395 4.695 40 0 DJABMN COc1ccc2nc(SCc3cccc(Cl)c3)[nH]c2c1 ZINC000020197208 182195968 /nfs/dbraw/zinc/19/59/68/182195968.db2.gz NBQSTLRSIYASEA-UHFFFAOYSA-N 0 1 304.802 4.517 40 0 DJABMN c1ccc(C[N@H+]2CCCC[C@@H]2c2cnc3ccccc3c2)cc1 ZINC000072219591 257124508 /nfs/dbraw/zinc/12/45/08/257124508.db2.gz UUFDQBQRTFCNQB-OAQYLSRUSA-N 0 1 302.421 4.962 40 0 DJABMN CCOC(=O)c1cccc(Nc2ccnc3ccc(CC)cc32)c1 ZINC000062719695 257128781 /nfs/dbraw/zinc/12/87/81/257128781.db2.gz KSBPWMTWERHUQN-UHFFFAOYSA-N 0 1 320.392 4.718 40 0 DJABMN Clc1cc2nc(-c3ccccc3)[nH]c2c(Br)c1 ZINC000198650826 563598956 /nfs/dbraw/zinc/59/89/56/563598956.db2.gz CSWLSNZWBSUXNA-UHFFFAOYSA-N 0 1 307.578 4.646 40 0 DJABMN CCOc1c(Cl)cc(Cl)cc1CNCc1ccc(C)cc1 ZINC000007538153 568412425 /nfs/dbraw/zinc/41/24/25/568412425.db2.gz RZHTTWXPNGJABI-UHFFFAOYSA-N 0 1 324.251 4.990 40 0 DJABMN Cc1cccc(-c2n[nH]c(SCc3ccccc3Cl)n2)c1 ZINC000006207388 181318981 /nfs/dbraw/zinc/31/89/81/181318981.db2.gz QQUWHUKHFYOSEL-UHFFFAOYSA-N 0 1 315.829 4.726 40 0 DJABMN CCCOC(=O)c1ccc(Nc2cc(C)nc3ccccc32)cc1 ZINC000040400792 183061284 /nfs/dbraw/zinc/06/12/84/183061284.db2.gz VBCOMVRSDHFOFD-UHFFFAOYSA-N 0 1 320.392 4.854 40 0 DJABMN Cc1cc2nc(-c3ccc(Br)cc3)[nH]c2c(C)c1 ZINC000070462767 563813118 /nfs/dbraw/zinc/81/31/18/563813118.db2.gz PDZWEXVAONYRQY-UHFFFAOYSA-N 0 1 301.187 4.609 40 0 DJABMN COc1cc(OC)cc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1 ZINC000216916990 563858849 /nfs/dbraw/zinc/85/88/49/563858849.db2.gz ZYGIBYQIVIKZIY-UHFFFAOYSA-N 0 1 323.179 4.554 40 0 DJABMN Cc1ccc(NCc2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)cc1 ZINC000040174501 183043158 /nfs/dbraw/zinc/04/31/58/183043158.db2.gz VEPQDWIOMOSHRF-UHFFFAOYSA-N 0 1 320.440 4.690 40 0 DJABMN Cc1ccc(NCc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cc1 ZINC000040174501 183043160 /nfs/dbraw/zinc/04/31/60/183043160.db2.gz VEPQDWIOMOSHRF-UHFFFAOYSA-N 0 1 320.440 4.690 40 0 DJABMN Cc1cc2sc(Nc3nc4ccccc4s3)nc2c(N)c1 ZINC000057352477 184034698 /nfs/dbraw/zinc/03/46/98/184034698.db2.gz QODIVZKARQVKCP-UHFFFAOYSA-N 0 1 312.423 4.540 40 0 DJABMN CCSc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072217147 257125227 /nfs/dbraw/zinc/12/52/27/257125227.db2.gz IIEQWPMJAPQYMH-SFHVURJKSA-N 0 1 312.482 4.921 40 0 DJABMN Cc1nc(Cl)ccc1[C@@H]1CCCCN1Cc1ccccc1 ZINC000072217926 257125535 /nfs/dbraw/zinc/12/55/35/257125535.db2.gz JMHUGKSATSXNFM-KRWDZBQOSA-N 0 1 300.833 4.771 40 0 DJABMN Cc1cc([C@H]2CCCCN2Cc2ccccc2)cnc1Cl ZINC000072217807 257125617 /nfs/dbraw/zinc/12/56/17/257125617.db2.gz KUWDOMMOMFXWNH-QGZVFWFLSA-N 0 1 300.833 4.771 40 0 DJABMN COc1c(Cl)cc(Cl)cc1CN[C@H](C)c1ccccc1 ZINC000008535308 563347303 /nfs/dbraw/zinc/34/73/03/563347303.db2.gz ZJWRMQHITANSTQ-LLVKDONJSA-N 0 1 310.224 4.853 40 0 DJABMN O=C(Nc1ccc2nc(-c3ccccc3)[nH]c2c1)c1cccs1 ZINC000013111699 563378299 /nfs/dbraw/zinc/37/82/99/563378299.db2.gz OBDKNBSAUSIHDX-UHFFFAOYSA-N 0 1 319.389 4.544 40 0 DJABMN CCOC(=O)C1=C(O)C(c2ccccc2)(c2ccccc2)CCC1 ZINC000104254660 563563657 /nfs/dbraw/zinc/56/36/57/563563657.db2.gz VOZSJUXPMDJUTB-UHFFFAOYSA-N 0 1 322.404 4.532 40 0 DJABMN CCOc1c(Cl)cc(Cl)cc1CNCc1ccccc1 ZINC000008253435 563642330 /nfs/dbraw/zinc/64/23/30/563642330.db2.gz QFMCYSZILIOXFJ-UHFFFAOYSA-N 0 1 310.224 4.682 40 0 DJABMN Fc1ccc(CN2CC=C(c3nc4ccccc4s3)CC2)cc1 ZINC000216784642 563851985 /nfs/dbraw/zinc/85/19/85/563851985.db2.gz MAPJBFMSGPITLP-UHFFFAOYSA-N 0 1 324.424 4.725 40 0 DJABMN CCCCSc1c2sc(=O)oc2c2ccccc2c1O ZINC000016639401 182055107 /nfs/dbraw/zinc/05/51/07/182055107.db2.gz CAMBJDXWROYUBR-UHFFFAOYSA-N 0 1 306.408 4.606 40 0 DJABMN CCSc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072217148 257125230 /nfs/dbraw/zinc/12/52/30/257125230.db2.gz IIEQWPMJAPQYMH-GOSISDBHSA-N 0 1 312.482 4.921 40 0 DJABMN Cc1cc(Cl)ncc1[C@@H]1CCCCN1Cc1ccccc1 ZINC000072217866 257125377 /nfs/dbraw/zinc/12/53/77/257125377.db2.gz YCMRDAODIFXEIV-KRWDZBQOSA-N 0 1 300.833 4.771 40 0 DJABMN C[C@H](O)c1ccc(-c2ccc(CN[C@@H](C)c3ccccc3)o2)cc1 ZINC000007540843 563640192 /nfs/dbraw/zinc/64/01/92/563640192.db2.gz UEPUPVDFVCEWJI-HOTGVXAUSA-N 0 1 321.420 4.851 40 0 DJABMN COc1c(Cl)cc(Cl)cc1CNCc1ccc(C)cc1 ZINC000007538148 568412402 /nfs/dbraw/zinc/41/24/02/568412402.db2.gz XSWMWCHFPMRCAH-UHFFFAOYSA-N 0 1 310.224 4.600 40 0 DJABMN Clc1ccc(CN(Cc2ccccc2)Cc2ccccc2)cn1 ZINC000306299521 333009281 /nfs/dbraw/zinc/00/92/81/333009281.db2.gz FPGFROFAJIPMET-UHFFFAOYSA-N 0 1 322.839 4.937 40 0 DJABMN Cc1ccc2nc(-c3cc(Br)ccc3Cl)[nH]c2c1 ZINC000112866387 563415811 /nfs/dbraw/zinc/41/58/11/563415811.db2.gz PWGBWRBOFZCQQT-UHFFFAOYSA-N 0 1 321.605 4.954 40 0 DJABMN Cc1ccc(-c2cc(-c3ccc(Br)cc3)n[nH]2)cc1 ZINC000095094738 563652387 /nfs/dbraw/zinc/65/23/87/563652387.db2.gz WCODYDYXOFEMQR-UHFFFAOYSA-N 0 1 313.198 4.815 40 0 DJABMN CCN1[C@@H](c2ccccc2)[C@@H](C)C(=O)[C@@H](C)[C@@H]1c1ccccc1 ZINC000095481285 185373931 /nfs/dbraw/zinc/37/39/31/185373931.db2.gz SFCJAXKHIYXCGG-WOUAJJJCSA-N 0 1 307.437 4.646 40 0 DJABMN c1csc(CNCc2ccccc2OCc2ccccc2)c1 ZINC000016480797 182046381 /nfs/dbraw/zinc/04/63/81/182046381.db2.gz BJYGQZSQLSAOBS-UHFFFAOYSA-N 0 1 309.434 4.617 40 0 DJABMN C[C@@H]1C[C@H](C)O[P@](=O)(Oc2ccc(Cl)cc2Cl)O1 ZINC000017300780 182081833 /nfs/dbraw/zinc/08/18/33/182081833.db2.gz FSFXGQRPEMGPHI-CXXGQYILSA-N 0 1 311.101 4.694 40 0 DJABMN Cc1ccc(Cl)cc1-c1ccc(CNCc2cccnc2)o1 ZINC000020158467 182194167 /nfs/dbraw/zinc/19/41/67/182194167.db2.gz NHSDUKRTMSOJRU-UHFFFAOYSA-N 0 1 312.800 4.593 40 0 DJABMN Cc1ccccc1-c1n[nH]c(SCc2ccccc2Cl)n1 ZINC000020195606 182196208 /nfs/dbraw/zinc/19/62/08/182196208.db2.gz LPDZBWOGIRCHRZ-UHFFFAOYSA-N 0 1 315.829 4.726 40 0 DJABMN C[C@@H](O)c1ccc(-c2ccc(CN[C@H](C)c3ccccc3)o2)cc1 ZINC000007540839 256521493 /nfs/dbraw/zinc/52/14/93/256521493.db2.gz UEPUPVDFVCEWJI-HZPDHXFCSA-N 0 1 321.420 4.851 40 0 DJABMN c1ccc(C[N@H+]2CCCC[C@H]2c2cnc3ccccc3c2)cc1 ZINC000072219592 257124303 /nfs/dbraw/zinc/12/43/03/257124303.db2.gz UUFDQBQRTFCNQB-NRFANRHFSA-N 0 1 302.421 4.962 40 0 DJABMN Cc1ccccc1CSc1nc(-c2ccccc2Cl)n[nH]1 ZINC000009197915 563352301 /nfs/dbraw/zinc/35/23/01/563352301.db2.gz AOQYOVLVWWTQIJ-UHFFFAOYSA-N 0 1 315.829 4.726 40 0 DJABMN CC(=O)Nc1ccc(Nc2cc(C)nc3c(C)cccc23)cc1 ZINC000000303341 563607509 /nfs/dbraw/zinc/60/75/09/563607509.db2.gz HJMFALOOSVWHCB-UHFFFAOYSA-N 0 1 305.381 4.554 40 0 DJABMN Cc1cc2nc(-c3cccc(Br)c3)[nH]c2c(C)c1 ZINC000070462764 563813124 /nfs/dbraw/zinc/81/31/24/563813124.db2.gz RREFONVXTZIDIY-UHFFFAOYSA-N 0 1 301.187 4.609 40 0 DJABMN COc1cc2nc(-c3ccc(C)c(Cl)c3)[nH]c2c(Cl)c1 ZINC000216916123 563858825 /nfs/dbraw/zinc/85/88/25/563858825.db2.gz IJAYCWQOVGPPFR-UHFFFAOYSA-N 0 1 307.180 4.854 40 0 DJABMN Cc1cccc(-c2cc(-c3ccc(Br)cc3)n[nH]2)c1 ZINC000095094779 563931021 /nfs/dbraw/zinc/93/10/21/563931021.db2.gz AJVHUVADEIEVFH-UHFFFAOYSA-N 0 1 313.198 4.815 40 0 DJABMN Cc1ccc2nc(-c3ccc(Br)c(C)c3)[nH]c2c1 ZINC000137657738 563956713 /nfs/dbraw/zinc/95/67/13/563956713.db2.gz NUOZAXPWUKEWLF-UHFFFAOYSA-N 0 1 301.187 4.609 40 0 DJABMN Cc1ccc2nc(-c3ccc(Br)cc3Cl)[nH]c2c1 ZINC000103950760 563962076 /nfs/dbraw/zinc/96/20/76/563962076.db2.gz HROXQIYZAWONNH-UHFFFAOYSA-N 0 1 321.605 4.954 40 0 DJABMN CC(C)c1nc2ccc(Br)cn2c1NC1CCCC1 ZINC000000904198 180837571 /nfs/dbraw/zinc/83/75/71/180837571.db2.gz GQIQNLWTVWQKBV-UHFFFAOYSA-N 0 1 322.250 4.575 40 0 DJABMN c1ccc(Cc2nc3ccc(-c4nc5ccccc5[nH]4)cc3[nH]2)cc1 ZINC000005888400 181292883 /nfs/dbraw/zinc/29/28/83/181292883.db2.gz CXOIVOFCUBJPIU-UHFFFAOYSA-N 0 1 324.387 4.697 40 0 DJABMN Clc1ccc2nc(-c3ccccc3Br)[nH]c2c1 ZINC000022115724 182309041 /nfs/dbraw/zinc/30/90/41/182309041.db2.gz JJFNHTWNUMDUHI-UHFFFAOYSA-N 0 1 307.578 4.646 40 0 DJABMN Cc1cc(Cl)ncc1[C@H]1CCCCN1Cc1ccccc1 ZINC000072217867 257125446 /nfs/dbraw/zinc/12/54/46/257125446.db2.gz YCMRDAODIFXEIV-QGZVFWFLSA-N 0 1 300.833 4.771 40 0 DJABMN Cc1cc([C@@H]2CCCCN2Cc2ccccc2)cnc1Cl ZINC000072217806 257125541 /nfs/dbraw/zinc/12/55/41/257125541.db2.gz KUWDOMMOMFXWNH-KRWDZBQOSA-N 0 1 300.833 4.771 40 0 DJABMN Cc1cc2nc(-c3cc(Cl)c(N)c(Cl)c3)[nH]c2c(C)c1 ZINC000070462799 563813009 /nfs/dbraw/zinc/81/30/09/563813009.db2.gz HJSQFPPFVFVZAH-UHFFFAOYSA-N 0 1 306.196 4.736 40 0 DJABMN Fc1ccc(CSc2nc(-c3ccccc3Cl)n[nH]2)cc1 ZINC000009198316 563352133 /nfs/dbraw/zinc/35/21/33/563352133.db2.gz SIWKKURHCIFAEE-UHFFFAOYSA-N 0 1 319.792 4.557 40 0 DJABMN CN(C)/C=C/C(=S)N1c2ccccc2Sc2ccccc21 ZINC000016163030 563411326 /nfs/dbraw/zinc/41/13/26/563411326.db2.gz SZCNYRYWVNVWJU-VAWYXSNFSA-N 0 1 312.463 4.692 40 0 DJABMN CCN1[C@@H](c2ccccc2)[C@@H](C)C(=O)[C@H](C)[C@@H]1c1ccccc1 ZINC000055442139 563475358 /nfs/dbraw/zinc/47/53/58/563475358.db2.gz SFCJAXKHIYXCGG-XNFNUYLZSA-N 0 1 307.437 4.646 40 0 DJABMN Fc1ccc(-c2cc(-c3ccc(Br)cc3)n[nH]2)cc1 ZINC000095094765 563652467 /nfs/dbraw/zinc/65/24/67/563652467.db2.gz OFAGYYYEZILOCV-UHFFFAOYSA-N 0 1 317.161 4.645 40 0 DJABMN Fc1ccc(CSc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 ZINC000005996936 563921310 /nfs/dbraw/zinc/92/13/10/563921310.db2.gz MQOIKTAZGKATEV-UHFFFAOYSA-N 0 1 319.792 4.557 40 0 DJABMN Cc1cc(Br)cc2[nH]c(-c3ccc(Cl)cc3)nc21 ZINC000073633911 191332269 /nfs/dbraw/zinc/33/22/69/191332269.db2.gz ALKBOAGEISFTRO-UHFFFAOYSA-N 0 1 321.605 4.954 40 0 DJABMN C[N@@H+](Cc1ccc(-c2ccccc2C(=O)[O-])cc1)C1CCCCC1 ZINC000257280378 203009205 /nfs/dbraw/zinc/00/92/05/203009205.db2.gz OKPPTOAERRHVKW-UHFFFAOYSA-N 0 1 323.436 4.816 40 0 DJABMN COc1ccc2nc(SCc3ccccc3Cl)[nH]c2c1 ZINC000016227792 182037630 /nfs/dbraw/zinc/03/76/30/182037630.db2.gz FEJRWGFXULHOQG-UHFFFAOYSA-N 0 1 304.802 4.517 40 0 DJABMN Fc1ccccc1COc1ccccc1CNCc1ccccc1 ZINC000016480164 182046850 /nfs/dbraw/zinc/04/68/50/182046850.db2.gz CKZZUTUHGUWDTH-UHFFFAOYSA-N 0 1 321.395 4.695 40 0 DJABMN COC(=O)C1C(=Nc2ccccc2)C=C(C)C[C@@H]1c1ccccc1 ZINC000066088908 184387883 /nfs/dbraw/zinc/38/78/83/184387883.db2.gz OCIFLBMJXPNORW-GOSISDBHSA-N 0 1 319.404 4.659 40 0 DJABMN COc1ccc2ccccc2c1CNCc1ccccc1Cl ZINC000008494355 563347072 /nfs/dbraw/zinc/34/70/72/563347072.db2.gz KFKYNOYEMIFSKR-UHFFFAOYSA-N 0 1 311.812 4.792 40 0 DJABMN Cc1ccc(CSc2nc(-c3ccccc3Cl)n[nH]2)cc1 ZINC000009197922 563352293 /nfs/dbraw/zinc/35/22/93/563352293.db2.gz AWLAHVBEBNHMBD-UHFFFAOYSA-N 0 1 315.829 4.726 40 0 DJABMN Cc1cc2nc(-c3ccccc3Br)[nH]c2cc1Cl ZINC000073638976 191333545 /nfs/dbraw/zinc/33/35/45/191333545.db2.gz UKVQYDLWCZGKBK-UHFFFAOYSA-N 0 1 321.605 4.954 40 0 DJABMN COc1ccc2nc(SCc3ccc(F)cc3Cl)[nH]c2c1 ZINC000006289805 181326574 /nfs/dbraw/zinc/32/65/74/181326574.db2.gz UMJDUVPXOQLWGF-UHFFFAOYSA-N 0 1 322.792 4.656 40 0 DJABMN Cc1ccc(CSc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 ZINC000028807074 182539871 /nfs/dbraw/zinc/53/98/71/182539871.db2.gz RNAPSCWJODCTBP-UHFFFAOYSA-N 0 1 315.829 4.726 40 0 DJABMN CC(C)Oc1ncccc1[C@H]1CCCCN1Cc1ccccc1 ZINC000072211986 257127632 /nfs/dbraw/zinc/12/76/32/257127632.db2.gz NNQKJCMYHMSVGE-LJQANCHMSA-N 0 1 310.441 4.596 40 0 DJABMN Brc1ccc2nc(SCc3ccccc3)[nH]c2c1 ZINC000020765199 333385443 /nfs/dbraw/zinc/38/54/43/333385443.db2.gz IEDBOCXACXLXCN-UHFFFAOYSA-N 0 1 319.227 4.618 40 0 DJABMN C[C@@H](NCc1ccc(-c2ccc([C@H](C)O)cc2)o1)c1ccccc1 ZINC000007540848 563640397 /nfs/dbraw/zinc/64/03/97/563640397.db2.gz UEPUPVDFVCEWJI-CVEARBPZSA-N 0 1 321.420 4.851 40 0 DJABMN CCN1[C@@H](c2ccccc2)[C@@H](C)C(=O)[C@H](C)[C@H]1c1ccccc1 ZINC000095481286 185373825 /nfs/dbraw/zinc/37/38/25/185373825.db2.gz SFCJAXKHIYXCGG-SMOSDQRPSA-N 0 1 307.437 4.646 40 0 DJABMN Cc1cc2nc(-c3ccc(Cl)cc3)[nH]c2c(Br)c1 ZINC000073633928 191333202 /nfs/dbraw/zinc/33/32/02/191333202.db2.gz XZDRWTWYSCGNLU-UHFFFAOYSA-N 0 1 321.605 4.954 40 0 DJABMN Cc1cc2nc(Cc3ccc(Br)cc3)[nH]c2c(C)c1 ZINC000073638837 191333945 /nfs/dbraw/zinc/33/39/45/191333945.db2.gz MFJGQBBYUAJMJE-UHFFFAOYSA-N 0 1 315.214 4.533 40 0 DJABMN Cc1ccccc1CSc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000020763634 182246890 /nfs/dbraw/zinc/24/68/90/182246890.db2.gz DEQUWMYDZSTMPY-UHFFFAOYSA-N 0 1 315.829 4.726 40 0 DJABMN CCOc1ccc2nc(C)cc(Nc3ccc(F)cc3F)c2c1 ZINC000041127716 183169684 /nfs/dbraw/zinc/16/96/84/183169684.db2.gz OJYMMEQCPNIVAR-UHFFFAOYSA-N 0 1 314.335 4.964 40 0 DJABMN CCOc1c(Cl)cc(Cl)cc1CNCc1cccs1 ZINC000059312552 184136679 /nfs/dbraw/zinc/13/66/79/184136679.db2.gz YIPZFGFVYOAAQG-UHFFFAOYSA-N 0 1 316.253 4.743 40 0 DJABMN COC(=O)C1C(=Nc2ccccc2)C=C(C)C[C@H]1c1ccccc1 ZINC000066088906 184388317 /nfs/dbraw/zinc/38/83/17/184388317.db2.gz OCIFLBMJXPNORW-SFHVURJKSA-N 0 1 319.404 4.659 40 0 DJABMN CC(C)Sc1ccc([C@@H]2CCCN2Cc2ccccc2)cn1 ZINC000072217470 257125056 /nfs/dbraw/zinc/12/50/56/257125056.db2.gz WEAUYCUZRXCSCP-SFHVURJKSA-N 0 1 312.482 4.919 40 0 DJABMN CCSc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 ZINC000072217207 257125415 /nfs/dbraw/zinc/12/54/15/257125415.db2.gz VOVABVAOMSFENM-SFHVURJKSA-N 0 1 312.482 4.921 40 0 DJABMN CCSc1ncccc1[C@H]1CCCCN1Cc1ccccc1 ZINC000072217208 257125648 /nfs/dbraw/zinc/12/56/48/257125648.db2.gz VOVABVAOMSFENM-GOSISDBHSA-N 0 1 312.482 4.921 40 0 DJABMN CC(C)Oc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072211925 257127370 /nfs/dbraw/zinc/12/73/70/257127370.db2.gz LSVOUMGKWYJREO-IBGZPJMESA-N 0 1 310.441 4.596 40 0 DJABMN C[N@@H+](CC(=O)Nc1ccccc1-c1ccccc1)C1CCCCC1 ZINC000000411650 563608145 /nfs/dbraw/zinc/60/81/45/563608145.db2.gz LIGHURGZJNKAMV-UHFFFAOYSA-N 0 1 322.452 4.557 40 0 DJABMN Cc1cc2nc(-c3cc(Cl)cc(Cl)c3N)[nH]c2c(C)c1 ZINC000070462801 563812951 /nfs/dbraw/zinc/81/29/51/563812951.db2.gz HHFCBMIVQOECFU-UHFFFAOYSA-N 0 1 306.196 4.736 40 0 DJABMN CCCOC(=O)c1cccc(Nc2cc(C)nc3ccccc32)c1 ZINC000041127790 183169655 /nfs/dbraw/zinc/16/96/55/183169655.db2.gz FPMRFIPGLGZKHW-UHFFFAOYSA-N 0 1 320.392 4.854 40 0 DJABMN Cc1cc(C)c2nc(Cl)c(CNCc3ccccc3)cc2c1 ZINC000000410857 563252127 /nfs/dbraw/zinc/25/21/27/563252127.db2.gz NWNVFUBTALNVTF-UHFFFAOYSA-N 0 1 310.828 4.795 40 0 DJABMN N=C(OC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1 ZINC000016989771 563412695 /nfs/dbraw/zinc/41/26/95/563412695.db2.gz IVNDNOZGWCMENX-UHFFFAOYSA-N 0 1 322.452 4.973 40 0 DJABMN Fc1cccc(-c2nc3c(s2)CN(Cc2ccccc2)CC3)c1 ZINC000036752071 563457445 /nfs/dbraw/zinc/45/74/45/563457445.db2.gz FXGCKUZGLGWNMG-UHFFFAOYSA-N 0 1 324.424 4.508 40 0 DJABMN Nc1cc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)ccc1Cl ZINC000216919468 563858543 /nfs/dbraw/zinc/85/85/43/563858543.db2.gz ZELNUJHQAVNQEI-UHFFFAOYSA-N 0 1 312.587 4.772 40 0 DJABMN Fc1ccc2nc(Nc3nc4c(s3)CCCC4)sc2c1 ZINC000004099216 181072618 /nfs/dbraw/zinc/07/26/18/181072618.db2.gz IFYFISZNXVWBMG-UHFFFAOYSA-N 0 1 305.403 4.514 40 0 DJABMN Cc1ccc2nc(SCc3ccc(F)cc3Cl)[nH]c2c1 ZINC000006428423 181340885 /nfs/dbraw/zinc/34/08/85/181340885.db2.gz KZIXUTRJFDDLKA-UHFFFAOYSA-N 0 1 306.793 4.956 40 0 DJABMN Fc1ccc(COc2ccccc2CNCc2ccccc2)cc1 ZINC000016480152 182046861 /nfs/dbraw/zinc/04/68/61/182046861.db2.gz VDMVNFAIEVXICA-UHFFFAOYSA-N 0 1 321.395 4.695 40 0 DJABMN Cc1ccccc1-c1n[nH]c(SCc2cccc(Cl)c2)n1 ZINC000020195633 182196102 /nfs/dbraw/zinc/19/61/02/182196102.db2.gz QYHDPHFFPFFXNT-UHFFFAOYSA-N 0 1 315.829 4.726 40 0 DJABMN c1coc(-c2n[nH]c(SCc3cccc4ccccc43)n2)c1 ZINC000409270645 257220149 /nfs/dbraw/zinc/22/01/49/257220149.db2.gz HVOKZMOTTRGACF-UHFFFAOYSA-N 0 1 307.378 4.510 40 0 DJABMN Cc1cc(-c2nc3ccc(Cl)cc3[nH]2)ccc1Br ZINC000137658335 196579039 /nfs/dbraw/zinc/57/90/39/196579039.db2.gz KBOFFTUWCXLYKR-UHFFFAOYSA-N 0 1 321.605 4.954 40 0 DJABMN COc1c(Cl)cc(Cl)cc1CN[C@@H](C)c1ccccc1 ZINC000008534236 563347452 /nfs/dbraw/zinc/34/74/52/563347452.db2.gz ZJWRMQHITANSTQ-NSHDSACASA-N 0 1 310.224 4.853 40 0 DJABMN Cc1cc2cc(CNCc3cccs3)c(Cl)nc2cc1C ZINC000013534785 563465034 /nfs/dbraw/zinc/46/50/34/563465034.db2.gz FEKACRRTAURXTB-UHFFFAOYSA-N 0 1 316.857 4.856 40 0 DJABMN Clc1ccc2nc(Cc3ccc(Br)cc3)[nH]c2c1 ZINC000034265348 563857612 /nfs/dbraw/zinc/85/76/12/563857612.db2.gz HRFWPGSBIRPGJY-UHFFFAOYSA-N 0 1 321.605 4.570 40 0 DJABMN O=c1oc2c(-c3ccccc3)cccc2c(O)c1-c1ccccc1 ZINC000006575897 181356324 /nfs/dbraw/zinc/35/63/24/181356324.db2.gz KHZAWTVDPWVVBY-UHFFFAOYSA-N 0 1 314.340 4.833 40 0 DJABMN Cc1c(Cl)cc(NC(=O)Nc2ccccc2)c(O)c1Cl ZINC000016249855 182038867 /nfs/dbraw/zinc/03/88/67/182038867.db2.gz DBFZODVCRWVREQ-UHFFFAOYSA-N 0 1 311.168 4.651 40 0 DJABMN Clc1ccc(CNCc2ccccc2Cl)cc1Cl ZINC000016449723 182045049 /nfs/dbraw/zinc/04/50/49/182045049.db2.gz QIBXASNLRIRQBD-UHFFFAOYSA-N 0 1 300.616 4.937 40 0 DJABMN Cc1nc(Cl)ccc1[C@H]1CCCCN1Cc1ccccc1 ZINC000072217927 257125264 /nfs/dbraw/zinc/12/52/64/257125264.db2.gz JMHUGKSATSXNFM-QGZVFWFLSA-N 0 1 300.833 4.771 40 0 DJABMN Clc1ccc2nc3c(c(N4CCCCC4)c2c1)CCCC3 ZINC000001666886 134445990 /nfs/dbraw/zinc/44/59/90/134445990.db2.gz RWJVTVGKOUTVRB-UHFFFAOYSA-N 0 1 300.833 4.757 40 0 DJABMN Cc1cc2nc(-c3cccc(Cl)c3)[nH]c2c(Br)c1 ZINC000216914881 563858513 /nfs/dbraw/zinc/85/85/13/563858513.db2.gz AAIOUGBWOVTAGX-UHFFFAOYSA-N 0 1 321.605 4.954 40 0 DJABMN Cc1cc2nc(-c3cc(N)c(Cl)cc3Cl)[nH]c2c(C)c1 ZINC000070462794 563813050 /nfs/dbraw/zinc/81/30/50/563813050.db2.gz KXHXNONUKIQZAZ-UHFFFAOYSA-N 0 1 306.196 4.736 40 0 DJABMN Clc1ccccc1CN1CC=C(c2nc3ccccc3[nH]2)CC1 ZINC000226250696 563913482 /nfs/dbraw/zinc/91/34/82/563913482.db2.gz DOVMWNHUVHNQDL-UHFFFAOYSA-N 0 1 323.827 4.506 40 0 DJABMN CCC(=O)c1cc(C)c(O)c(Sc2cccc3cccnc32)c1 ZINC000004784620 181151883 /nfs/dbraw/zinc/15/18/83/181151883.db2.gz ONGNLNKYZKKTDB-UHFFFAOYSA-N 0 1 323.417 4.993 40 0 DJABMN Cc1ccc(-c2n[nH]c(SCc3ccc(Cl)cc3)n2)cc1 ZINC000005868117 181291967 /nfs/dbraw/zinc/29/19/67/181291967.db2.gz IRZBOBTWPYRSOI-UHFFFAOYSA-N 0 1 315.829 4.726 40 0 DJABMN Cc1ccc2nc(SC(=O)c3cccc4ccccc43)[nH]c2c1 ZINC000408620328 257229105 /nfs/dbraw/zinc/22/91/05/257229105.db2.gz IGQUHFYHUDLURZ-UHFFFAOYSA-N 0 1 318.401 4.957 40 0 DJABMN Brc1ccc(-c2cc(-c3cccs3)[nH]n2)cc1 ZINC000034045555 563446430 /nfs/dbraw/zinc/44/64/30/563446430.db2.gz YCLHHFHTYCFVQN-UHFFFAOYSA-N 0 1 305.200 4.568 40 0 DJABMN C[C@@H](O)c1ccc(-c2ccc(CN[C@@H](C)c3ccccc3)o2)cc1 ZINC000007540834 563640185 /nfs/dbraw/zinc/64/01/85/563640185.db2.gz UEPUPVDFVCEWJI-JKSUJKDBSA-N 0 1 321.420 4.851 40 0 DJABMN CC(C)c1c(=O)c2cc(C(F)(F)F)ccc2[nH]c1C(F)F ZINC000685938153 563926962 /nfs/dbraw/zinc/92/69/62/563926962.db2.gz KUMWQSKMGGBCRP-UHFFFAOYSA-N 0 1 305.246 4.608 40 0 DJABMN Cc1ccc2nc(-c3ccc(Cl)cc3Br)[nH]c2c1 ZINC000073638138 191333534 /nfs/dbraw/zinc/33/35/34/191333534.db2.gz KICPROWRZRMUJH-UHFFFAOYSA-N 0 1 321.605 4.954 40 0 DJABMN Cc1cc2nc(-c3ccc(Br)cc3F)[nH]c2c(C)c1 ZINC000073638282 191334277 /nfs/dbraw/zinc/33/42/77/191334277.db2.gz YKYLFBKCPZVBSU-UHFFFAOYSA-N 0 1 319.177 4.748 40 0 DJABMN Cc1ccccc1-c1n[nH]c(SCc2ccc(Cl)cc2)n1 ZINC000020195608 182196069 /nfs/dbraw/zinc/19/60/69/182196069.db2.gz QJTSBRRHVJFVRC-UHFFFAOYSA-N 0 1 315.829 4.726 40 0 DJABMN CCOC(=O)c1ccc(Nc2ccnc3ccc(CC)cc32)cc1 ZINC000062719687 184250407 /nfs/dbraw/zinc/25/04/07/184250407.db2.gz SMXKWGRLNKEGJM-UHFFFAOYSA-N 0 1 320.392 4.718 40 0 DJABMN CC(C)Oc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072211926 257127222 /nfs/dbraw/zinc/12/72/22/257127222.db2.gz LSVOUMGKWYJREO-LJQANCHMSA-N 0 1 310.441 4.596 40 0 DJABMN Cc1ccc(-c2n[nH]c(SCc3cccc(Cl)c3)n2)cc1 ZINC000005868148 257218787 /nfs/dbraw/zinc/21/87/87/257218787.db2.gz LVJDEEQEOXUOKV-UHFFFAOYSA-N 0 1 315.829 4.726 40 0 DJABMN Cc1ccc2nc(SC(=O)c3ccc4ccccc4c3)[nH]c2c1 ZINC000408618722 257229071 /nfs/dbraw/zinc/22/90/71/257229071.db2.gz FGEHFOCLZGYOEQ-UHFFFAOYSA-N 0 1 318.401 4.957 40 0 DJABMN Fc1cccc(CN2CC=C(c3nc4ccccc4s3)CC2)c1 ZINC000216784565 563852090 /nfs/dbraw/zinc/85/20/90/563852090.db2.gz QDMLJUCWSJWLSX-UHFFFAOYSA-N 0 1 324.424 4.725 40 0 DJABMN