smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCN(C)c1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000001562880 210359396 /nfs/dbraw/zinc/35/93/96/210359396.db2.gz JNCZELGWNBJFOE-JLHYYAGUSA-N 1 0 359.517 5.183 40 10 FKCBRO COc1ccc([C@H](c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)[NH+](C)C)cc1 ZINC000001572796 570502183 /nfs/dbraw/zinc/50/21/83/570502183.db2.gz MDGBTRBAOYFTQV-OAQYLSRUSA-N 1 0 369.549 5.647 40 10 FKCBRO CC[NH+](CC)Cc1cc(Nc2c(C)cnc3cc(Cl)ccc32)ccc1O ZINC000001596778 204013631 /nfs/dbraw/zinc/01/36/31/204013631.db2.gz MZPCIZJSUQXXIH-UHFFFAOYSA-N 1 0 369.896 5.488 40 10 FKCBRO CC(=O)Nc1ccc2c(c1)/C(=C/c1ccc([N+](C)(C)C)cc1)c1ccccc1-2 ZINC000001608822 210361543 /nfs/dbraw/zinc/36/15/43/210361543.db2.gz QWBODMFRJLKQIJ-BUVRLJJBSA-O 1 0 369.488 5.411 40 10 in-vitro FKCBRO CC(C)C[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000001621260 204015143 /nfs/dbraw/zinc/01/51/43/204015143.db2.gz YPDFKLXVPBYLBA-UHFFFAOYSA-N 1 0 355.869 5.083 40 10 FKCBRO CC[C@@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(O)c(C[NH+](CC)CC)c1 ZINC000001641558 210363224 /nfs/dbraw/zinc/36/32/24/210363224.db2.gz LZMPBBIQIUNXDF-GOTSBHOMSA-N 1 0 369.549 5.930 40 10 FKCBRO CC[C@@H](c1ccc(O)c(C[NH+](CC)CC)c1)[C@H](CC)c1ccc(OC)cc1 ZINC000001641559 210364651 /nfs/dbraw/zinc/36/46/51/210364651.db2.gz LZMPBBIQIUNXDF-PKTZIBPZSA-N 1 0 369.549 5.930 40 10 FKCBRO CC[C@@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(C[NH+](CC)CC)c1 ZINC000001641560 210363875 /nfs/dbraw/zinc/36/38/75/210363875.db2.gz LZMPBBIQIUNXDF-XZOQPEGZSA-N 1 0 369.549 5.930 40 10 FKCBRO CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(C[NH+](CC)CC)c1 ZINC000001641561 210364299 /nfs/dbraw/zinc/36/42/99/210364299.db2.gz LZMPBBIQIUNXDF-DHIUTWEWSA-N 1 0 369.549 5.930 40 10 FKCBRO CC[N+](C)(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000001653191 570503580 /nfs/dbraw/zinc/50/35/80/570503580.db2.gz MKUOOLUCXWNPFL-UHFFFAOYSA-O 1 0 370.904 5.324 40 10 FKCBRO CC/C(=C(\CC)c1ccc(O)c(C[NH+](CC)CC)c1)c1ccc(OC)cc1 ZINC000001668784 210366399 /nfs/dbraw/zinc/36/63/99/210366399.db2.gz YEILTXNESJXAFZ-FCQUAONHSA-N 1 0 367.533 5.973 40 10 FKCBRO CC(C)(C)c1cc(C[NH2+]C2CCCCC2)c([O-])c(C[NH2+]C2CCCCC2)c1 ZINC000001679500 570504447 /nfs/dbraw/zinc/50/44/47/570504447.db2.gz FKMDMSADAPOKTG-UHFFFAOYSA-N 1 0 372.597 5.534 40 10 FKCBRO CC[NH+](CC)Cc1cc(Nc2cc(C)nc3cc(Cl)ccc32)ccc1O ZINC000001715198 570505641 /nfs/dbraw/zinc/50/56/41/570505641.db2.gz PEASJFIJLUGKGU-UHFFFAOYSA-N 1 0 369.896 5.488 40 10 FKCBRO CC[NH+](CC)Cc1cc(C(C)(C)CC(C)(C)C)cc(-c2ccccc2)c1O ZINC000001718283 570505480 /nfs/dbraw/zinc/50/54/80/570505480.db2.gz OVLMXUUOMRNGSL-UHFFFAOYSA-N 1 0 367.577 6.615 40 10 FKCBRO Oc1ccc2ccccc2c1[C@H](c1cccc2ccccc21)[NH+]1CCCCC1 ZINC000001723345 570505839 /nfs/dbraw/zinc/50/58/39/570505839.db2.gz RCRXVUWTTXNLPH-SANMLTNESA-N 1 0 367.492 6.274 40 10 FKCBRO Cc1cc(C)[nH+]c(N[C@@H](c2ccccc2)c2ccc3cccnc3c2O)c1 ZINC000001736222 204017756 /nfs/dbraw/zinc/01/77/56/204017756.db2.gz YSBCKTDIFATRKX-NRFANRHFSA-N 1 0 355.441 5.154 40 10 FKCBRO CC[N@H+](CCc1ccc(N)cc1)[C@@H](Cc1ccccc1)c1cccc(OC)c1 ZINC000001761756 210369643 /nfs/dbraw/zinc/36/96/43/210369643.db2.gz XRHQIVCPWQOQGV-VWLOTQADSA-N 1 0 374.528 5.126 40 10 FKCBRO CCCN1c2ccccc2O/C1=C/C=C/c1oc2ccccc2[n+]1CCC ZINC000002170298 206903509 /nfs/dbraw/zinc/90/35/09/206903509.db2.gz AGJWFHMOYHGJAU-UHFFFAOYSA-N 1 0 361.465 5.294 40 10 FKCBRO CCN1C(=Cc2sc(-c3ccccc3C)c[n+]2C)Sc2ccccc21 ZINC000003656620 571121053 /nfs/dbraw/zinc/12/10/53/571121053.db2.gz OKJGYJKUYOPDRF-UHFFFAOYSA-N 1 0 365.547 5.493 40 10 FKCBRO CC[N@H+](Cc1cc(Cl)cc(C)c1O)Cc1c(O)ccc2ccccc21 ZINC000003954182 560191773 /nfs/dbraw/zinc/19/17/73/560191773.db2.gz UDLFVFDPORVSLW-UHFFFAOYSA-N 1 0 355.865 5.235 40 10 in-vitro FKCBRO Oc1c([C@@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000004178814 571270936 /nfs/dbraw/zinc/27/09/36/571270936.db2.gz XLXWCSUUPRQELR-LJQANCHMSA-N 1 0 372.390 5.144 40 10 FKCBRO Oc1c([C@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000004178817 571270962 /nfs/dbraw/zinc/27/09/62/571270962.db2.gz XLXWCSUUPRQELR-IBGZPJMESA-N 1 0 372.390 5.144 40 10 FKCBRO COc1ccc2c(c1)CCCN2CCCCCCCCC[NH+]1CCCCC1 ZINC000004366163 571270930 /nfs/dbraw/zinc/27/09/30/571270930.db2.gz DNTKUCWPKZTVAL-UHFFFAOYSA-N 1 0 372.597 5.664 40 10 FKCBRO CCN1C=C/C(=C/c2ccc3cc(C)ccc3[n+]2CC)c2cc(C)ccc21 ZINC000004522634 207025153 /nfs/dbraw/zinc/02/51/53/207025153.db2.gz KQBYHJFCDZUARI-UHFFFAOYSA-N 1 0 355.505 5.658 40 10 FKCBRO CC(=O)Nc1ccc2c(c1)/C(=C\c1ccc([N+](C)(C)C)cc1)c1ccccc1-2 ZINC000004523397 219583286 /nfs/dbraw/zinc/58/32/86/219583286.db2.gz QWBODMFRJLKQIJ-IWIPYMOSSA-O 1 0 369.488 5.411 40 10 in-vitro FKCBRO CC[n+]1cc(-c2ccc(C)cc2)sc1C=C1Sc2ccccc2N1C ZINC000004526260 204144266 /nfs/dbraw/zinc/14/42/66/204144266.db2.gz SCLBSWWQWMGMPX-UHFFFAOYSA-N 1 0 365.547 5.400 40 10 FKCBRO COc1ccc2[nH+]c3cc(Cl)ccc3c(N3CCCc4ccccc43)c2c1 ZINC000004707040 571271051 /nfs/dbraw/zinc/27/10/51/571271051.db2.gz PAKVLNDVGRWARQ-UHFFFAOYSA-N 1 0 374.871 6.134 40 10 FKCBRO COc1ccc2c(c1)CCCN2c1c2ccccc2[nH+]c2cc(Cl)ccc21 ZINC000004821513 570608634 /nfs/dbraw/zinc/60/86/34/570608634.db2.gz JFNIZJXSGPCLGN-UHFFFAOYSA-N 1 0 374.871 6.134 40 10 FKCBRO C[n+]1c2ccccc2c(-n2c3ccccc3c3ccccc32)c2ccccc21 ZINC000004893055 570672906 /nfs/dbraw/zinc/67/29/06/570672906.db2.gz APIMDJNWVOIFIR-UHFFFAOYSA-N 1 0 359.452 5.915 40 10 FKCBRO Cc1c(/C=C/c2cccc[n+]2C)c2ccccc2n1Cc1ccccc1F ZINC000004933022 206185341 /nfs/dbraw/zinc/18/53/41/206185341.db2.gz OWTPRZNNBAWFCH-UHFFFAOYSA-N 1 0 357.452 5.132 40 10 FKCBRO CCCCN1c2ccccc2SC1=Cc1ccc2ccccc2[n+]1CC ZINC000005027442 535078243 /nfs/dbraw/zinc/07/82/43/535078243.db2.gz YSQZXXQOIHGWIS-UHFFFAOYSA-N 1 0 361.534 5.883 40 10 FKCBRO CCCC[n+]1c(/C=C2/Sc3ccccc3N2CC)ccc2ccccc21 ZINC000005027443 570676853 /nfs/dbraw/zinc/67/68/53/570676853.db2.gz DBLMZTLEDRZDKD-UHFFFAOYSA-N 1 0 361.534 5.858 40 10 FKCBRO CCN1c2cc(C)ccc2S/C1=C\c1ccc2cc(C)ccc2[n+]1CC ZINC000005027453 570676975 /nfs/dbraw/zinc/67/69/75/570676975.db2.gz CVUHHTIWJVJVGM-UHFFFAOYSA-N 1 0 361.534 5.695 40 10 FKCBRO CCN1c2c(C)cccc2C=C/C1=C\c1ccc2cc(C)ccc2[n+]1CC ZINC000005027456 535784456 /nfs/dbraw/zinc/78/44/56/535784456.db2.gz NRJRYYKQTZEPOD-UHFFFAOYSA-N 1 0 355.505 5.658 40 10 FKCBRO CCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCC)cc2)cc1 ZINC000005513004 219685220 /nfs/dbraw/zinc/68/52/20/219685220.db2.gz KJMATSUHPOPLMT-VHXPQNKSSA-N 1 0 370.493 6.750 40 10 FKCBRO Cc1ccc(-c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cn1 ZINC000005553544 570630697 /nfs/dbraw/zinc/63/06/97/570630697.db2.gz UCBSTJJOUMTSJA-UHFFFAOYSA-N 1 0 361.448 6.502 40 10 FKCBRO Oc1c([C@@H](c2ccc(Cl)cc2Cl)[NH+]2CCCC2)ccc2cccnc21 ZINC000005556304 571271176 /nfs/dbraw/zinc/27/11/76/571271176.db2.gz FMTVQXNHIXBWER-LJQANCHMSA-N 1 0 373.283 5.432 40 10 FKCBRO COc1ccc([C@@H](c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)[NH+](C)C)cc1 ZINC000005714718 207113597 /nfs/dbraw/zinc/11/35/97/207113597.db2.gz MDGBTRBAOYFTQV-NRFANRHFSA-N 1 0 369.549 5.647 40 10 FKCBRO CC[N@H+](CCc1ccc(N)cc1)[C@H](Cc1ccccc1)c1cccc(OC)c1 ZINC000005840892 207118839 /nfs/dbraw/zinc/11/88/39/207118839.db2.gz XRHQIVCPWQOQGV-RUZDIDTESA-N 1 0 374.528 5.126 40 10 FKCBRO c1ccc(Oc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000005939141 570638888 /nfs/dbraw/zinc/63/88/88/570638888.db2.gz FMVDYOFWNFFWTH-UHFFFAOYSA-N 1 0 362.432 6.924 40 10 FKCBRO Cc1cc(C)[nH+]c(N[C@H](c2ccccc2)c2ccc3cccnc3c2O)c1 ZINC000008617648 207239783 /nfs/dbraw/zinc/23/97/83/207239783.db2.gz YSBCKTDIFATRKX-OAQYLSRUSA-N 1 0 355.441 5.154 40 10 FKCBRO Oc1ccc2ccccc2c1[C@@H](c1cccc2ccccc21)[NH+]1CCCCC1 ZINC000008628553 570683909 /nfs/dbraw/zinc/68/39/09/570683909.db2.gz RCRXVUWTTXNLPH-AREMUKBSSA-N 1 0 367.492 6.274 40 10 FKCBRO CC[NH+](CC)CCN(C)c1ccc(/C=C\c2ccnc3ccccc23)cc1 ZINC000017064352 220201772 /nfs/dbraw/zinc/20/17/72/220201772.db2.gz JNCZELGWNBJFOE-RAXLEYEMSA-N 1 0 359.517 5.183 40 10 FKCBRO CC/C(=C(/CC)c1ccc(O)c(C[NH+](CC)CC)c1)c1ccc(OC)cc1 ZINC000017299706 570871654 /nfs/dbraw/zinc/87/16/54/570871654.db2.gz YEILTXNESJXAFZ-GHVJWSGMSA-N 1 0 367.533 5.973 40 10 FKCBRO CN(C)c1ccc(C=c2c3ccccc3c3[s+]c4ccccc4n32)cc1 ZINC000027232765 571011043 /nfs/dbraw/zinc/01/10/43/571011043.db2.gz DGLGNOAWQUFLOE-UHFFFAOYSA-N 1 0 355.486 5.282 40 10 FKCBRO C[N@H+](Cc1cc(Cl)cc(Cl)c1[O-])Cc1c(O)ccc2ccccc21 ZINC000031659446 571054937 /nfs/dbraw/zinc/05/49/37/571054937.db2.gz FBHWANHQHCXNOW-UHFFFAOYSA-N 1 0 362.256 5.190 40 10 in-vitro FKCBRO C[n+]1ccc(/N=N/c2ccc(/N=N/c3ccc(N)c4ccccc34)cc2)cc1 ZINC000043505233 571100583 /nfs/dbraw/zinc/10/05/83/571100583.db2.gz IGKHPXVVDCKWQJ-UHFFFAOYSA-O 1 0 367.436 6.077 40 10 FKCBRO CC[NH+](CC)Cc1ccc(Nc2ccnc3cc4ccccc4cc32)cc1O ZINC000043753760 205106027 /nfs/dbraw/zinc/10/60/27/205106027.db2.gz GMPMOAVTVCNMPP-UHFFFAOYSA-N 1 0 371.484 5.679 40 10 FKCBRO CCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCC)cc2)cc1 ZINC000299888471 528236572 /nfs/dbraw/zinc/23/65/72/528236572.db2.gz KJMATSUHPOPLMT-UHFFFAOYSA-N 1 0 370.493 6.750 40 10 FKCBRO