smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1cc[nH]c1-c1ccccc1 ZINC000001085036 342943486 /nfs/dbraw/zinc/94/34/86/342943486.db2.gz LYVGEQNLCUDJLI-UHFFFAOYSA-N 0 0 185.270 3.805 40 0 AHABRN c1cc(C2CCCCC2)cs1 ZINC000001442954 170997100 /nfs/dbraw/zinc/99/71/00/170997100.db2.gz FGHYZEFIPLFAOC-UHFFFAOYSA-N 0 0 166.289 3.796 40 0 AHABRN Cc1ccccc1OC1CCCCC1 ZINC000001467747 342945685 /nfs/dbraw/zinc/94/56/85/342945685.db2.gz OREXNWWSQZUJJB-UHFFFAOYSA-N 0 0 190.286 3.707 40 0 AHABRN Cc1cccc2ncc(C)c(Cl)c12 ZINC000001555244 342947066 /nfs/dbraw/zinc/94/70/66/342947066.db2.gz PZMOHUYOINBHRV-UHFFFAOYSA-N 0 0 191.661 3.505 40 0 AHABRN C/C=C(\C)CCC=C(C)C ZINC000001569111 166060021 /nfs/dbraw/zinc/06/00/21/166060021.db2.gz MZPDTOMKQCMETI-BJMVGYQFSA-N 0 0 138.254 3.699 40 0 in-vitro AHABRN C/C=C(/C)CCC=C(C)C ZINC000001569112 342948117 /nfs/dbraw/zinc/94/81/17/342948117.db2.gz MZPDTOMKQCMETI-YHYXMXQVSA-N 0 0 138.254 3.699 40 0 AHABRN CCCC[C@@H](CC)CCC(C)=O ZINC000001571259 342948203 /nfs/dbraw/zinc/94/82/03/342948203.db2.gz BUGODZVINXTXEH-LLVKDONJSA-N 0 0 170.296 3.572 40 0 AHABRN OCC1CCCCCCCCCC1 ZINC000001575609 351288261 /nfs/dbraw/zinc/28/82/61/351288261.db2.gz XSFJMMWTLXMXTK-UHFFFAOYSA-N 0 0 184.323 3.510 40 0 AHABRN C=Cc1cc(Cl)ccc1Cl ZINC000001577267 325595325 /nfs/dbraw/zinc/59/53/25/325595325.db2.gz IZMZREOTRMMCCB-UHFFFAOYSA-N 0 0 173.042 3.636 40 0 AHABRN CCCCCCC1CCC(O)CC1 ZINC000001577480 342948731 /nfs/dbraw/zinc/94/87/31/342948731.db2.gz KBAGHZBLGCSVEN-UHFFFAOYSA-N 0 0 184.323 3.508 40 0 AHABRN CCCCCCC1CCC(=O)CC1 ZINC000001577482 342948782 /nfs/dbraw/zinc/94/87/82/342948782.db2.gz QQBCXOPRVOCINO-UHFFFAOYSA-N 0 0 182.307 3.716 40 0 AHABRN CC1(C)SC=C2C1=CSC2(C)C ZINC000001581763 342948823 /nfs/dbraw/zinc/94/88/23/342948823.db2.gz PSRRSGOXYKKNQI-UHFFFAOYSA-N 0 0 198.356 3.805 40 0 AHABRN c1c2noc1CCCCCCCCC2 ZINC000001584177 325595446 /nfs/dbraw/zinc/59/54/46/325595446.db2.gz AYOFWQCHFVGTNM-UHFFFAOYSA-N 0 0 193.290 3.504 40 0 AHABRN CCCCCNc1ccc(C)cc1 ZINC000001586327 166865370 /nfs/dbraw/zinc/86/53/70/166865370.db2.gz VDOVPACVUJTIMZ-UHFFFAOYSA-N 0 0 177.291 3.597 40 0 AHABRN CCCC(O)(CCC)CC(C)(C)C ZINC000001587674 166838398 /nfs/dbraw/zinc/83/83/98/166838398.db2.gz ZCJMYPBBWDMPPU-UHFFFAOYSA-N 0 0 186.339 3.754 40 0 AHABRN CCCCCC(C)(O)CCCCC ZINC000001587682 342949622 /nfs/dbraw/zinc/94/96/22/342949622.db2.gz RMTFYBCGUKERHL-UHFFFAOYSA-N 0 0 186.339 3.898 40 0 AHABRN CCCCC(O)(CC)CCCC ZINC000001587702 342949584 /nfs/dbraw/zinc/94/95/84/342949584.db2.gz JLLWXWTZAZXXGN-UHFFFAOYSA-N 0 0 172.312 3.508 40 0 AHABRN CCCCC(O)(CCC)CCCC ZINC000001587703 342949702 /nfs/dbraw/zinc/94/97/02/342949702.db2.gz MMRBKQPNLMBMGI-UHFFFAOYSA-N 0 0 186.339 3.898 40 0 AHABRN CCCCC[C@](C)(O)CC(C)(C)C ZINC000001587714 342949733 /nfs/dbraw/zinc/94/97/33/342949733.db2.gz BIXQLJRIWQTNBK-LBPRGKRZSA-N 0 0 186.339 3.754 40 0 AHABRN CCCCCC(O)(CCC)CCC ZINC000001587727 342949526 /nfs/dbraw/zinc/94/95/26/342949526.db2.gz ZDJAZVHAAWHYCP-UHFFFAOYSA-N 0 0 186.339 3.898 40 0 AHABRN CCCCCCc1cccc(C)n1 ZINC000001587748 342949443 /nfs/dbraw/zinc/94/94/43/342949443.db2.gz VRXHJFGBNKTNDF-UHFFFAOYSA-N 0 0 177.291 3.513 40 0 AHABRN Cc1cc(C)c(CC(C)C)c(C)c1 ZINC000001587820 342949637 /nfs/dbraw/zinc/94/96/37/342949637.db2.gz QRPCYMPVQUZUOR-UHFFFAOYSA-N 0 0 176.303 3.810 40 0 AHABRN Cc1ccc(C)c2c1CC[C@H]2C(C)C ZINC000001589733 168806416 /nfs/dbraw/zinc/80/64/16/168806416.db2.gz SYZPDVVRUSXHRA-LBPRGKRZSA-N 0 0 188.314 3.989 40 0 AHABRN Cc1ccc2c(c1C)C[C@H](C(C)C)C2 ZINC000001589738 168852391 /nfs/dbraw/zinc/85/23/91/168852391.db2.gz IWRGPGSGFJEHPQ-CYBMUJFWSA-N 0 0 188.314 3.674 40 0 AHABRN CO[C@H]1CCCC[C@H]1C1CCCCC1 ZINC000001589910 168214643 /nfs/dbraw/zinc/21/46/43/168214643.db2.gz JCXXNBHNIXJAIA-STQMWFEESA-N 0 0 196.334 3.772 40 0 AHABRN CO[C@@H]1CCCC[C@H]1C1CCCCC1 ZINC000001589911 168206785 /nfs/dbraw/zinc/20/67/85/168206785.db2.gz JCXXNBHNIXJAIA-QWHCGFSZSA-N 0 0 196.334 3.772 40 0 AHABRN CO[C@H]1CCCC[C@@H]1C1CCCCC1 ZINC000001589912 168215117 /nfs/dbraw/zinc/21/51/17/168215117.db2.gz JCXXNBHNIXJAIA-OLZOCXBDSA-N 0 0 196.334 3.772 40 0 AHABRN CO[C@@H]1CCCC[C@@H]1C1CCCCC1 ZINC000001589913 168206759 /nfs/dbraw/zinc/20/67/59/168206759.db2.gz JCXXNBHNIXJAIA-CHWSQXEVSA-N 0 0 196.334 3.772 40 0 AHABRN CC[C@@H](C)CCC=C(C)C ZINC000001592367 167451883 /nfs/dbraw/zinc/45/18/83/167451883.db2.gz WQNLWKDARWVSKE-SNVBAGLBSA-N 0 0 140.270 3.779 40 0 AHABRN Cc1ccc2c(C)ccc(C)c2c1 ZINC000001592369 342950043 /nfs/dbraw/zinc/95/00/43/342950043.db2.gz VGKRZAKNKJAKDN-UHFFFAOYSA-N 0 0 170.255 3.765 40 0 AHABRN CCOc1cccc(-c2ccccc2)c1 ZINC000001596157 167422231 /nfs/dbraw/zinc/42/22/31/167422231.db2.gz WCZZIGCDPVIDGI-UHFFFAOYSA-N 0 0 198.265 3.752 40 0 AHABRN CC1=C(C)[C@]2(C)[C@@H](C)[C@]2(C)[C@@H]1C ZINC000001596962 342950249 /nfs/dbraw/zinc/95/02/49/342950249.db2.gz KNCZOPCAYGJOPY-NUGNTBJXSA-N 0 0 164.292 3.635 40 0 AHABRN CC[C@](C)(Cl)c1ccccc1 ZINC000001598516 342950734 /nfs/dbraw/zinc/95/07/34/342950734.db2.gz PVPAMCTVDFXDNB-JTQLQIEISA-N 0 0 168.667 3.551 40 0 AHABRN CCc1ccc(Cc2ccccc2)cc1 ZINC000001598547 342950695 /nfs/dbraw/zinc/95/06/95/342950695.db2.gz HSHDPVRGPKOGME-UHFFFAOYSA-N 0 0 196.293 3.840 40 0 AHABRN CCc1ccccc1Cc1ccccc1 ZINC000001598548 342950725 /nfs/dbraw/zinc/95/07/25/342950725.db2.gz SADTWSHFQKKIAT-UHFFFAOYSA-N 0 0 196.293 3.840 40 0 AHABRN Cc1ccc2c(c1)-c1cc(C)ccc1C2 ZINC000001600021 342950691 /nfs/dbraw/zinc/95/06/91/342950691.db2.gz KKTCFZXZGSLKNV-UHFFFAOYSA-N 0 0 194.277 3.875 40 0 AHABRN CC(C)c1ccc(O)c(C(C)(C)C)c1 ZINC000001600245 342951159 /nfs/dbraw/zinc/95/11/59/342951159.db2.gz KXLQULHLCDGRKG-UHFFFAOYSA-N 0 0 192.302 3.813 40 0 AHABRN C[C@@H]1CCc2c(ccc3ccccc32)C1 ZINC000001600591 351290063 /nfs/dbraw/zinc/29/00/63/351290063.db2.gz QGZUTWFVLDARHH-LLVKDONJSA-N 0 0 196.293 3.965 40 0 AHABRN CCCCC[C@@H](C)C(C)C ZINC000001602838 342951335 /nfs/dbraw/zinc/95/13/35/342951335.db2.gz YPMNDMUOGQJCLW-SNVBAGLBSA-N 0 0 142.286 3.859 40 0 AHABRN Fc1ccc(C2=CCCCC2)cc1 ZINC000001627060 170998791 /nfs/dbraw/zinc/99/87/91/170998791.db2.gz HLNMYSOLNWUXHT-UHFFFAOYSA-N 0 0 176.234 3.783 40 0 AHABRN CC/C=C/CCCCC ZINC000001632732 170998905 /nfs/dbraw/zinc/99/89/05/170998905.db2.gz YCBSHDKATAPNIA-FNORWQNLSA-N 0 0 126.243 3.533 40 0 AHABRN C=Cc1c(C)cc(C)c(C)c1C ZINC000001646478 342954232 /nfs/dbraw/zinc/95/42/32/342954232.db2.gz BEAZTUKYVBCHQY-UHFFFAOYSA-N 0 0 160.260 3.563 40 0 AHABRN CCC(CC)(CC)[C@H](O)CC(C)C ZINC000001648370 166785860 /nfs/dbraw/zinc/78/58/60/166785860.db2.gz WBNWDYBAKVZRTK-LLVKDONJSA-N 0 0 186.339 3.610 40 0 AHABRN CC1CCC(C(C)(C)C)CC1 ZINC000001656074 166743491 /nfs/dbraw/zinc/74/34/91/166743491.db2.gz YCLKWKCHQLIGTA-UHFFFAOYSA-N 0 0 154.297 3.859 40 0 AHABRN CC(=O)CCC1CCC(C(C)C)CC1 ZINC000001656087 171162887 /nfs/dbraw/zinc/16/28/87/171162887.db2.gz VRMCAAQYOVUHND-UHFFFAOYSA-N 0 0 196.334 3.818 40 0 AHABRN CC(C)[C@@H](CC1CCCCC1)[C@@H](C)O ZINC000001656090 342954872 /nfs/dbraw/zinc/95/48/72/342954872.db2.gz KAWRUXUBXNHJBP-DGCLKSJQSA-N 0 0 198.350 3.610 40 0 AHABRN CC(C)[C@H](CC1CCCCC1)[C@@H](C)O ZINC000001656091 166604770 /nfs/dbraw/zinc/60/47/70/166604770.db2.gz KAWRUXUBXNHJBP-YPMHNXCESA-N 0 0 198.350 3.610 40 0 AHABRN CC(C)[C@@H](CC1CCCCC1)[C@H](C)O ZINC000001656092 166573826 /nfs/dbraw/zinc/57/38/26/166573826.db2.gz KAWRUXUBXNHJBP-WCQYABFASA-N 0 0 198.350 3.610 40 0 AHABRN CC(C)[C@H](CC1CCCCC1)[C@H](C)O ZINC000001656093 342954840 /nfs/dbraw/zinc/95/48/40/342954840.db2.gz KAWRUXUBXNHJBP-AAEUAGOBSA-N 0 0 198.350 3.610 40 0 AHABRN C(=C/c1ccccc1)\Cc1ccccc1 ZINC000001660000 166044068 /nfs/dbraw/zinc/04/40/68/166044068.db2.gz AIMDYNJRXHEXEL-KPKJPENVSA-N 0 0 194.277 3.943 40 0 AHABRN CC(c1ccccc1)c1ccccc1 ZINC000001665753 342955162 /nfs/dbraw/zinc/95/51/62/342955162.db2.gz BSZXAFXFTLXUFV-UHFFFAOYSA-N 0 0 182.266 3.838 40 0 AHABRN C1CCc2c(sc3c2CCCC3)C1 ZINC000001667910 166093187 /nfs/dbraw/zinc/09/31/87/166093187.db2.gz YVGLPSLTCJFUMY-UHFFFAOYSA-N 0 0 192.327 3.506 40 0 AHABRN CCCCSC(C)(C)CC ZINC000001667911 342956032 /nfs/dbraw/zinc/95/60/32/342956032.db2.gz PAENQPSFTOECFO-UHFFFAOYSA-N 0 0 160.326 3.708 40 0 AHABRN Cc1nc2ccccc2c(Cl)c1C ZINC000001671645 342956372 /nfs/dbraw/zinc/95/63/72/342956372.db2.gz KQXLLCFFOGCXJH-UHFFFAOYSA-N 0 0 191.661 3.505 40 0 AHABRN CCCCCCSc1ccccn1 ZINC000001671806 166855939 /nfs/dbraw/zinc/85/59/39/166855939.db2.gz PBFOQFJGDSTHHT-UHFFFAOYSA-N 0 0 195.331 3.754 40 0 AHABRN CCCCCCC1SCCS1 ZINC000001672022 342956420 /nfs/dbraw/zinc/95/64/20/342956420.db2.gz LDYBPPMJSITJHN-UHFFFAOYSA-N 0 0 190.377 3.763 40 0 AHABRN C/C(=C/c1ccccc1)c1ccncc1 ZINC000001672906 166049630 /nfs/dbraw/zinc/04/96/30/166049630.db2.gz RSKRXANPEHDBRN-QXMHVHEDSA-N 0 0 195.265 3.642 40 0 AHABRN COc1cccc(C2=CCCCC2)c1 ZINC000001674685 168268552 /nfs/dbraw/zinc/26/85/52/168268552.db2.gz MOLNOQQWGBHOLV-UHFFFAOYSA-N 0 0 188.270 3.653 40 0 AHABRN Cc1cc2cc3oc(C)cc3cc2o1 ZINC000001674857 168790073 /nfs/dbraw/zinc/79/00/73/168790073.db2.gz XESPUPRCTSVVES-UHFFFAOYSA-N 0 0 186.210 3.796 40 0 AHABRN CCCCSc1ccccc1 ZINC000001675690 166911738 /nfs/dbraw/zinc/91/17/38/166911738.db2.gz JETFNRIIPBNRAT-UHFFFAOYSA-N 0 0 166.289 3.579 40 0 AHABRN CCCCC(O)(CCC)CCC ZINC000001676409 166845649 /nfs/dbraw/zinc/84/56/49/166845649.db2.gz XTUNJXWJLHBETK-UHFFFAOYSA-N 0 0 172.312 3.508 40 0 AHABRN CC(=O)CCC1[C@H](C)CC(C)C[C@H]1C ZINC000001679647 171000474 /nfs/dbraw/zinc/00/04/74/171000474.db2.gz OBMQMVPCGBYTFY-QRVCZOOMSA-N 0 0 196.334 3.674 40 0 AHABRN CC(=O)CCC1[C@@H](C)CC(C)C[C@@H]1C ZINC000001679648 171000392 /nfs/dbraw/zinc/00/03/92/171000392.db2.gz OBMQMVPCGBYTFY-ZRZGDYATSA-N 0 0 196.334 3.674 40 0 AHABRN CCCCCC(C)(C)Cl ZINC000001679947 342957662 /nfs/dbraw/zinc/95/76/62/342957662.db2.gz VZYCLOQPZDXYHA-UHFFFAOYSA-N 0 0 148.677 3.584 40 0 AHABRN CC(C)c1cccc(C(C)(C)C)n1 ZINC000001680695 171000322 /nfs/dbraw/zinc/00/03/22/171000322.db2.gz UOGIEYUXHMMMSS-UHFFFAOYSA-N 0 0 177.291 3.503 40 0 AHABRN C1CCC(C2CCCCC2)C1 ZINC000001680749 166087210 /nfs/dbraw/zinc/08/72/10/166087210.db2.gz WVABZRMBCQFXBK-UHFFFAOYSA-N 0 0 152.281 3.757 40 0 AHABRN COc1ccccc1C1CCCCC1 ZINC000001680754 171000492 /nfs/dbraw/zinc/00/04/92/171000492.db2.gz CMMWEZJMZPQGJL-UHFFFAOYSA-N 0 0 190.286 3.743 40 0 AHABRN CCC(C)(C)c1cc(C)cc(C)c1O ZINC000001683862 342957982 /nfs/dbraw/zinc/95/79/82/342957982.db2.gz PRFKCKVBXADMCH-UHFFFAOYSA-N 0 0 192.302 3.697 40 0 AHABRN CC1(c2ccccc2)CCCCC1 ZINC000001685158 342958274 /nfs/dbraw/zinc/95/82/74/342958274.db2.gz RATMDIXKNCIQOD-UHFFFAOYSA-N 0 0 174.287 3.908 40 0 AHABRN CCc1ccc(Cl)c(Cl)c1 ZINC000001685925 342958492 /nfs/dbraw/zinc/95/84/92/342958492.db2.gz LAGWZWJDSQHXQZ-UHFFFAOYSA-N 0 0 175.058 3.556 40 0 AHABRN Oc1ccc(C2CCCCCC2)cc1 ZINC000001686632 171000275 /nfs/dbraw/zinc/00/02/75/171000275.db2.gz AXIVAMNNBGCFOQ-UHFFFAOYSA-N 0 0 190.286 3.830 40 0 AHABRN Nc1ccc2sc3ccccc3c2c1 ZINC000001688626 169295607 /nfs/dbraw/zinc/29/56/07/169295607.db2.gz ICMMJWDNKMITSS-UHFFFAOYSA-N 0 0 199.278 3.637 40 0 AHABRN CCCc1ccc(C)c(CCC)c1O ZINC000001689943 167103587 /nfs/dbraw/zinc/10/35/87/167103587.db2.gz NLYVRWIPZKNYTP-UHFFFAOYSA-N 0 0 192.302 3.606 40 0 AHABRN CCCCc1cncc(CCCC)c1 ZINC000001689944 342958724 /nfs/dbraw/zinc/95/87/24/342958724.db2.gz PJOMZRGTNZQMMB-UHFFFAOYSA-N 0 0 191.318 3.767 40 0 AHABRN CCc1ccc(/C=C(/C)C(C)C)nc1 ZINC000001691552 342958925 /nfs/dbraw/zinc/95/89/25/342958925.db2.gz IJBMGSURQQTFCC-FLIBITNWSA-N 0 0 189.302 3.703 40 0 AHABRN C1=CCCCCCCCC1 ZINC000001691774 342959266 /nfs/dbraw/zinc/95/92/66/342959266.db2.gz UCIYGNATMHQYCT-UHFFFAOYSA-N 0 0 138.254 3.677 40 0 AHABRN CCOc1ccc2ccccc2c1C ZINC000001692812 351294865 /nfs/dbraw/zinc/29/48/65/351294865.db2.gz SEDZIGRRVUFFEK-UHFFFAOYSA-N 0 0 186.254 3.547 40 0 AHABRN Cc1nc2cc3ccccc3cc2s1 ZINC000001693212 342959284 /nfs/dbraw/zinc/95/92/84/342959284.db2.gz VEDVLCBGJDVXTE-UHFFFAOYSA-N 0 0 199.278 3.758 40 0 AHABRN OC1CCC(CC2CCCCC2)CC1 ZINC000001694733 351294723 /nfs/dbraw/zinc/29/47/23/351294723.db2.gz QYZFQZJJSMHXOK-UHFFFAOYSA-N 0 0 196.334 3.508 40 0 AHABRN CCCC(=O)c1c(C)cc(C)cc1C ZINC000001696797 166835470 /nfs/dbraw/zinc/83/54/70/166835470.db2.gz FYUBXNBCVVKTBL-UHFFFAOYSA-N 0 0 190.286 3.595 40 0 AHABRN CCOc1ccccc1-c1ccccc1 ZINC000001696806 167424887 /nfs/dbraw/zinc/42/48/87/167424887.db2.gz PESKMXYELUEORL-UHFFFAOYSA-N 0 0 198.265 3.752 40 0 AHABRN O=C1CCC(CC2CCCCC2)CC1 ZINC000001697890 169369451 /nfs/dbraw/zinc/36/94/51/169369451.db2.gz AFOABYXFOGIGIS-UHFFFAOYSA-N 0 0 194.318 3.716 40 0 AHABRN CC[C@@H](C)C1CCCCC1 ZINC000001699276 167451788 /nfs/dbraw/zinc/45/17/88/167451788.db2.gz QTYARKOMFKRPSY-SECBINFHSA-N 0 0 140.270 3.613 40 0 AHABRN CSc1ccc(C(C)C)cc1 ZINC000001699355 168311221 /nfs/dbraw/zinc/31/12/21/168311221.db2.gz IGKRCEMLHDKLEE-UHFFFAOYSA-N 0 0 166.289 3.532 40 0 AHABRN CCC[C@H]1CCCC[C@@H]1C ZINC000001699442 167089152 /nfs/dbraw/zinc/08/91/52/167089152.db2.gz BVYJEKBXVYKYRA-UWVGGRQHSA-N 0 0 140.270 3.613 40 0 AHABRN 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