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)Sc1cccc(Cl)c1C[NH2+]C1CC[NH+](C2CC2)CC1 ZINC000170613401 564109947 /nfs/dbraw/zinc/10/99/47/564109947.db2.gz RFFWOJSWJXYIBN-UHFFFAOYSA-N 2 2 338.948 4.557 50 0 EJAALP Cc1cc(N2CCC[C@H](c3[nH+]ccn3CC3CC3)C2)[nH+]c2ccccc12 ZINC000082115160 563972388 /nfs/dbraw/zinc/97/23/88/563972388.db2.gz SZRQXHKOQQELDF-SFHVURJKSA-N 2 2 346.478 4.534 50 0 EJAALP C[C@@H](c1ccc(-c2ccc(Cn3cc[nH+]c3)cn2)cc1)[NH+]1CCCCC1 ZINC000215661931 241138132 /nfs/dbraw/zinc/13/81/32/241138132.db2.gz WZFQLAOVACZDBN-SFHVURJKSA-N 2 2 346.478 4.540 50 0 EJAALP C[C@@H]([NH2+]C1CC[NH+](Cc2ccccc2)CC1)c1cc2ccccc2o1 ZINC000034878955 563362387 /nfs/dbraw/zinc/36/23/87/563362387.db2.gz OKINKJRZLKXZEO-QGZVFWFLSA-N 2 2 334.463 4.748 50 0 EJAALP CC(C)(C)c1cn2c3ccccc3[nH+]c2n1CC[NH2+]C1CCCCC1 ZINC000004855359 201623494 /nfs/dbraw/zinc/62/34/94/201623494.db2.gz CTBRYTHTGPPXSH-UHFFFAOYSA-N 2 2 338.499 4.509 50 0 EJAALP C[N@H+](Cc1cccc(Oc2ccc(Cl)cc2)c1)C1CC[NH+](C)CC1 ZINC000000241864 563917137 /nfs/dbraw/zinc/91/71/37/563917137.db2.gz OCDFCVHQVNEMMP-UHFFFAOYSA-N 2 2 344.886 4.658 50 0 EJAALP C[N@@H+](Cc1cccc(Oc2ccc(Cl)cc2)c1)C1CC[NH+](C)CC1 ZINC000000241864 563917138 /nfs/dbraw/zinc/91/71/38/563917138.db2.gz OCDFCVHQVNEMMP-UHFFFAOYSA-N 2 2 344.886 4.658 50 0 EJAALP Clc1cccc(Cl)c1C[NH2+]C1CC[NH+](Cc2ccccc2)CC1 ZINC000020477316 212136135 /nfs/dbraw/zinc/13/61/35/212136135.db2.gz VKNSWCBHBWLFSV-UHFFFAOYSA-N 2 2 349.305 4.748 50 0 EJAALP CCc1ccc(C[NH+]2CCC([N@H+](CC)Cc3ccccc3)CC2)cc1 ZINC000004553796 258051024 /nfs/dbraw/zinc/05/10/24/258051024.db2.gz MAHCQHAMSYLWLJ-UHFFFAOYSA-N 2 2 336.523 4.736 50 0 EJAALP CCc1ccc(C[NH+]2CCC([N@@H+](CC)Cc3ccccc3)CC2)cc1 ZINC000004553796 258051026 /nfs/dbraw/zinc/05/10/26/258051026.db2.gz MAHCQHAMSYLWLJ-UHFFFAOYSA-N 2 2 336.523 4.736 50 0 EJAALP CC/C=C\CCc1c(-c2ccccc2)[nH+]cn1CCn1cc[nH+]c1C ZINC000065426097 563960680 /nfs/dbraw/zinc/96/06/80/563960680.db2.gz NJXSSOIUWJZWJZ-PLNGDYQASA-N 2 2 334.467 4.654 50 0 EJAALP CC(C)[NH+]1CCC(c2[nH+]ccn2[C@@H](C)c2ccc3[nH]ccc3c2)CC1 ZINC000071746862 564175191 /nfs/dbraw/zinc/17/51/91/564175191.db2.gz UPMVUFQVFLHLBX-INIZCTEOSA-N 2 2 336.483 4.562 50 0 EJAALP C[C@@H]([NH2+]Cc1ccc(-n2cc[nH+]c2)cc1)c1cccc2ccccc21 ZINC000022788083 212325592 /nfs/dbraw/zinc/32/55/92/212325592.db2.gz PIQJOOOTACAFAE-QGZVFWFLSA-N 2 2 327.431 4.876 50 0 EJAALP Cc1ccc(Cl)c(C[NH+]2CCC(c3[nH+]ccn3C(C)C)CC2)c1F ZINC000095385154 218316394 /nfs/dbraw/zinc/31/63/94/218316394.db2.gz PZZYXYJJFOLXSI-UHFFFAOYSA-N 2 2 349.881 4.945 50 0 EJAALP CC(C)=CCC/C(C)=C/C[NH2+]CC[NH2+]C1C2CC3CC(C2)CC1C3 ZINC000039959796 563922752 /nfs/dbraw/zinc/92/27/52/563922752.db2.gz JFIBVDBTCDTBRH-REZTVBANSA-N 2 2 330.560 4.683 50 0 investigational EJAALP c1coc([C@H]2CCCCC[N@H+]2Cc2c[nH+]c(CC3CCCC3)[nH]2)c1 ZINC000072473044 203230527 /nfs/dbraw/zinc/23/05/27/203230527.db2.gz XAZCXBAYVMKELN-GOSISDBHSA-N 2 2 327.472 4.853 50 0 EJAALP c1coc([C@H]2CCCCC[N@@H+]2Cc2c[nH+]c(CC3CCCC3)[nH]2)c1 ZINC000072473044 203230530 /nfs/dbraw/zinc/23/05/30/203230530.db2.gz XAZCXBAYVMKELN-GOSISDBHSA-N 2 2 327.472 4.853 50 0 EJAALP C[C@H]([NH2+]C1CC[NH+](Cc2ccccc2)CC1)c1cc2ccccc2o1 ZINC000034878954 563362343 /nfs/dbraw/zinc/36/23/43/563362343.db2.gz OKINKJRZLKXZEO-KRWDZBQOSA-N 2 2 334.463 4.748 50 0 EJAALP Cc1ccc(-c2cn3c4ccccc4[nH+]c3n2CCC[NH2+]C(C)C)cc1 ZINC000013801914 563724026 /nfs/dbraw/zinc/72/40/26/563724026.db2.gz UNIJHHDFTVSVEH-UHFFFAOYSA-N 2 2 346.478 4.653 50 0 EJAALP Cc1ccc(-c2cn3c4ccccc4[nH+]c3n2CC[NH2+]C(C)(C)C)cc1 ZINC000004333246 210173195 /nfs/dbraw/zinc/17/31/95/210173195.db2.gz UEBRYYCIINWDPW-UHFFFAOYSA-N 2 2 346.478 4.653 50 0 EJAALP C[C@H]([NH2+]Cc1ccc(-n2cc[nH+]c2)cc1)c1cccc2ccccc21 ZINC000022788089 212324850 /nfs/dbraw/zinc/32/48/50/212324850.db2.gz PIQJOOOTACAFAE-KRWDZBQOSA-N 2 2 327.431 4.876 50 0 EJAALP C[C@@H]([NH2+]Cc1ccc(Cn2cc[nH+]c2)cc1)c1cc2ccccc2o1 ZINC000095420168 218360909 /nfs/dbraw/zinc/36/09/09/218360909.db2.gz YCUBOJJQZJWKMF-MRXNPFEDSA-N 2 2 331.419 4.528 50 0 EJAALP C[C@@H](c1cccc(-c2ccc(Cn3cc[nH+]c3)cc2)c1)[NH+]1CCCC1 ZINC000534675683 564061664 /nfs/dbraw/zinc/06/16/64/564061664.db2.gz SSZDQKPTOBEBLF-SFHVURJKSA-N 2 2 331.463 4.755 50 0 EJAALP C[C@H]([NH2+]Cc1ccc(Cn2cc[nH+]c2)cc1)c1cc2ccccc2o1 ZINC000095420167 564139911 /nfs/dbraw/zinc/13/99/11/564139911.db2.gz YCUBOJJQZJWKMF-INIZCTEOSA-N 2 2 331.419 4.528 50 0 EJAALP CC[NH+](CC)CCNc1cc(-c2cccs2)[nH+]c2ccccc12 ZINC000000088028 563221435 /nfs/dbraw/zinc/22/14/35/563221435.db2.gz OTMRNEAGIPQZIV-UHFFFAOYSA-N 2 2 325.481 4.717 50 0 EJAALP c1ccc(Oc2cccc(C[NH+]3CCC([NH+]4CCCC4)CC3)c2)cc1 ZINC000000317446 563283381 /nfs/dbraw/zinc/28/33/81/563283381.db2.gz MGPBJDPGBWZQJM-UHFFFAOYSA-N 2 2 336.479 4.539 50 0 EJAALP C[C@H](c1ccc(-c2ccc(Cn3cc[nH+]c3)cn2)cc1)[NH+]1CCCCC1 ZINC000215661985 241136369 /nfs/dbraw/zinc/13/63/69/241136369.db2.gz WZFQLAOVACZDBN-GOSISDBHSA-N 2 2 346.478 4.540 50 0 EJAALP CC[NH+]1CCC([NH2+]Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1 ZINC000057681659 258061741 /nfs/dbraw/zinc/06/17/41/258061741.db2.gz VGWIILDNAVFSML-UHFFFAOYSA-N 2 2 344.886 4.706 50 0 EJAALP CC[NH+](CC)CCn1c2ccccc2n2cc(-c3ccc(C)cc3)[nH+]c21 ZINC000000017119 563211483 /nfs/dbraw/zinc/21/14/83/563211483.db2.gz FLRIEBLDPDBTRS-UHFFFAOYSA-N 2 2 346.478 4.606 50 0 EJAALP c1cn(CCCNc2cc(-c3ccccc3)c3ccccc3[nH+]2)c[nH+]1 ZINC000025561239 563885984 /nfs/dbraw/zinc/88/59/84/563885984.db2.gz GEGHRLOBUMHTAW-UHFFFAOYSA-N 2 2 328.419 4.601 50 0 EJAALP Cc1[nH+]c2ccccc2n1CCC[NH2+]Cc1ccc2ccccc2c1 ZINC000060831491 563976248 /nfs/dbraw/zinc/97/62/48/563976248.db2.gz TURVLSMSGBJBAI-UHFFFAOYSA-N 2 2 329.447 4.678 50 0 EJAALP Cc1cc(N2CCC[C@@H](c3[nH+]ccn3CC3CC3)C2)[nH+]c2ccccc12 ZINC000082115162 563972371 /nfs/dbraw/zinc/97/23/71/563972371.db2.gz SZRQXHKOQQELDF-GOSISDBHSA-N 2 2 346.478 4.534 50 0 EJAALP c1coc([C@@H]2CCCCC[N@H+]2Cc2c[nH+]c(CC3CCCC3)[nH]2)c1 ZINC000072473043 216250674 /nfs/dbraw/zinc/25/06/74/216250674.db2.gz XAZCXBAYVMKELN-SFHVURJKSA-N 2 2 327.472 4.853 50 0 EJAALP c1coc([C@@H]2CCCCC[N@@H+]2Cc2c[nH+]c(CC3CCCC3)[nH]2)c1 ZINC000072473043 216250677 /nfs/dbraw/zinc/25/06/77/216250677.db2.gz XAZCXBAYVMKELN-SFHVURJKSA-N 2 2 327.472 4.853 50 0 EJAALP Cc1nc([C@@H](C)[N@H+](C)Cc2ccc(C[NH+]3CCCC3)s2)c(C)s1 ZINC000215559489 241131591 /nfs/dbraw/zinc/13/15/91/241131591.db2.gz FXDUSYUKELIMSL-CYBMUJFWSA-N 2 2 349.569 4.610 50 0 EJAALP Cc1nc([C@@H](C)[N@@H+](C)Cc2ccc(C[NH+]3CCCC3)s2)c(C)s1 ZINC000215559489 241131598 /nfs/dbraw/zinc/13/15/98/241131598.db2.gz FXDUSYUKELIMSL-CYBMUJFWSA-N 2 2 349.569 4.610 50 0 EJAALP CC[NH+](CC)CCCn1c(-c2ccccc2)cn2c3ccccc3[nH+]c21 ZINC000004329512 563500365 /nfs/dbraw/zinc/50/03/65/563500365.db2.gz QSSUCOKOBLKUMC-UHFFFAOYSA-N 2 2 346.478 4.688 50 0 EJAALP Cc1[nH+]c2ccccc2n1CCCCC[N@@H+](C)C(C1CC1)C1CC1 ZINC000408516946 563992882 /nfs/dbraw/zinc/99/28/82/563992882.db2.gz QSKOLKAFVSKFMH-UHFFFAOYSA-N 2 2 325.500 4.635 50 0 EJAALP Cc1[nH+]c2ccccc2n1CCCCC[N@H+](C)C(C1CC1)C1CC1 ZINC000408516946 563992883 /nfs/dbraw/zinc/99/28/83/563992883.db2.gz QSKOLKAFVSKFMH-UHFFFAOYSA-N 2 2 325.500 4.635 50 0 EJAALP C[C@@H]([NH2+]Cc1ccc(-n2cc[nH+]c2)cc1)c1ccc2c(c1)CCCC2 ZINC000007985283 201363018 /nfs/dbraw/zinc/36/30/18/201363018.db2.gz MDKOONLZSMASDB-QGZVFWFLSA-N 2 2 331.463 4.602 50 0 EJAALP CCCC[N@H+](Cc1ccccc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000002498480 563918039 /nfs/dbraw/zinc/91/80/39/563918039.db2.gz VHWMXBWTEFLTJQ-UHFFFAOYSA-N 2 2 336.523 4.953 50 0 EJAALP CCCC[N@@H+](Cc1ccccc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000002498480 563918041 /nfs/dbraw/zinc/91/80/41/563918041.db2.gz VHWMXBWTEFLTJQ-UHFFFAOYSA-N 2 2 336.523 4.953 50 0 EJAALP C[C@H](c1cccc(-c2ccc(Cn3cc[nH+]c3)cc2)c1)[NH+]1CCCC1 ZINC000534675682 564061655 /nfs/dbraw/zinc/06/16/55/564061655.db2.gz SSZDQKPTOBEBLF-GOSISDBHSA-N 2 2 331.463 4.755 50 0 EJAALP Cc1ccc2c(c1)[nH+]c(CC[NH2+]Cc1c(Cl)cccc1Cl)n2C ZINC000078823163 564137234 /nfs/dbraw/zinc/13/72/34/564137234.db2.gz CFOLUVDKGPVPRD-UHFFFAOYSA-N 2 2 348.277 4.521 50 0 EJAALP C[C@H]([NH2+]Cc1ccc(-n2cc[nH+]c2)cc1)c1ccc2c(c1)CCCC2 ZINC000007985282 564161821 /nfs/dbraw/zinc/16/18/21/564161821.db2.gz MDKOONLZSMASDB-KRWDZBQOSA-N 2 2 331.463 4.602 50 0 EJAALP c1cn(-c2ccc(C[NH2+]C(c3ccccc3)c3ccccc3)cc2)c[nH+]1 ZINC000022772625 212324152 /nfs/dbraw/zinc/32/41/52/212324152.db2.gz LKVVQWWQEJCPSA-UHFFFAOYSA-N 2 2 339.442 4.752 50 0 EJAALP CC[NH+](CC)CCn1c(-c2ccc(C)cc2)cn2c3ccccc3[nH+]c21 ZINC000004817251 210286601 /nfs/dbraw/zinc/28/66/01/210286601.db2.gz ZGQVVUVPLTWVON-UHFFFAOYSA-N 2 2 346.478 4.606 50 0 EJAALP Clc1c2ccccc2sc1C[NH+]1CCC([NH+]2CCCC2)CC1 ZINC000084587752 564068812 /nfs/dbraw/zinc/06/88/12/564068812.db2.gz GAJHXINGVPABRV-UHFFFAOYSA-N 2 2 334.916 4.615 50 0 EJAALP Cc1cc2[nH+]cn(CC3CC[NH+](Cc4cccs4)CC3)c2cc1C ZINC000225524583 564130214 /nfs/dbraw/zinc/13/02/14/564130214.db2.gz IJJZRODQGYJFDH-UHFFFAOYSA-N 2 2 339.508 4.627 50 0 EJAALP C[C@H]([NH2+]Cc1ccc2ccccc2c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000025356474 202129633 /nfs/dbraw/zinc/12/96/33/202129633.db2.gz FRQXWFNAGWOMDB-KRWDZBQOSA-N 2 2 327.431 4.876 50 0 EJAALP Cc1nc([C@H](C)[N@H+](C)Cc2ccc(C[NH+]3CCCC3)s2)c(C)s1 ZINC000215559533 241132478 /nfs/dbraw/zinc/13/24/78/241132478.db2.gz FXDUSYUKELIMSL-ZDUSSCGKSA-N 2 2 349.569 4.610 50 0 EJAALP Cc1nc([C@H](C)[N@@H+](C)Cc2ccc(C[NH+]3CCCC3)s2)c(C)s1 ZINC000215559533 241132487 /nfs/dbraw/zinc/13/24/87/241132487.db2.gz FXDUSYUKELIMSL-ZDUSSCGKSA-N 2 2 349.569 4.610 50 0 EJAALP CC(C)n1cc[nH+]c1C1CC[NH+](Cc2ccc(Cl)c(F)c2)CC1 ZINC000091486027 218011748 /nfs/dbraw/zinc/01/17/48/218011748.db2.gz VZXUCXKVGOLHGA-UHFFFAOYSA-N 2 2 335.854 4.636 50 0 EJAALP C[C@@H]([NH2+]Cc1ccc2ccccc2c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000025356470 563883657 /nfs/dbraw/zinc/88/36/57/563883657.db2.gz FRQXWFNAGWOMDB-QGZVFWFLSA-N 2 2 327.431 4.876 50 0 EJAALP CCOC(=O)c1ccc2[nH+]c(C)cc(Nc3ccc([NH+](C)C)cc3)c2c1 ZINC000000081030 563916885 /nfs/dbraw/zinc/91/68/85/563916885.db2.gz LUKUBICLEWSDST-UHFFFAOYSA-N 2 2 349.434 4.530 50 0 EJAALP Cc1cc(NCc2ccc[nH+]c2N2CCCCC2)[nH+]c2ccccc12 ZINC000084114832 564066724 /nfs/dbraw/zinc/06/67/24/564066724.db2.gz XSSDFOLPQWHTQD-UHFFFAOYSA-N 2 2 332.451 4.541 50 0 EJAALP CC(C)[NH+]1CCC(c2[nH+]ccn2[C@H](C)c2ccc3[nH]ccc3c2)CC1 ZINC000071746863 564175214 /nfs/dbraw/zinc/17/52/14/564175214.db2.gz UPMVUFQVFLHLBX-MRXNPFEDSA-N 2 2 336.483 4.562 50 0 EJAALP