smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCNC(=O)CN1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000728195763 1070795308 /nfs/dbraw/zinc/79/53/08/1070795308.db2.gz OIELKEMNJGCLDX-UHFFFAOYSA-N -1 3 423.495 -1.368 20 30 HAEDHM C#CCNC(=O)CN1CCN(C(=O)Cn2cc(Br)c(=O)[n-]c2=O)CC1 ZINC000728534398 1070862153 /nfs/dbraw/zinc/86/21/53/1070862153.db2.gz JXACWWOZZMGFSX-UHFFFAOYSA-N -1 3 412.244 -1.395 20 30 HAEDHM C#CCNC(=O)CN1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000728535101 1070862479 /nfs/dbraw/zinc/86/24/79/1070862479.db2.gz YSSOUDNCDFNWJC-UHFFFAOYSA-N -1 3 403.464 -1.381 20 30 HAEDHM CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000729248920 1070963663 /nfs/dbraw/zinc/96/36/63/1070963663.db2.gz IYRQYGXJOHCUDW-GFCCVEGCSA-N -1 3 407.452 -1.422 20 30 HAEDHM CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000729248921 1070963824 /nfs/dbraw/zinc/96/38/24/1070963824.db2.gz IYRQYGXJOHCUDW-LBPRGKRZSA-N -1 3 407.452 -1.422 20 30 HAEDHM CC(=O)N1CCN(C(=O)CCNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000730783181 1071647637 /nfs/dbraw/zinc/64/76/37/1071647637.db2.gz HZWSVOAUEGNOQW-UHFFFAOYSA-N -1 3 421.479 -1.078 20 30 HAEDHM CCOC(=O)C(=O)N1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000736132684 1071663338 /nfs/dbraw/zinc/66/33/38/1071663338.db2.gz ZZMWVGCFMBOOTM-UHFFFAOYSA-N -1 3 408.436 -1.041 20 30 HAEDHM NS(=O)(=O)NC[C@H]1CCCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000739698694 1071665349 /nfs/dbraw/zinc/66/53/49/1071665349.db2.gz MJQFCXFQNXINBR-LLVKDONJSA-N -1 3 415.497 -1.243 20 30 HAEDHM NS(=O)(=O)NC[C@@H]1CCCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000739698696 1071665376 /nfs/dbraw/zinc/66/53/76/1071665376.db2.gz MJQFCXFQNXINBR-NSHDSACASA-N -1 3 415.497 -1.243 20 30 HAEDHM C[C@H](CC(=O)N1CCN(S(N)(=O)=O)CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742617826 1071668605 /nfs/dbraw/zinc/66/86/05/1071668605.db2.gz XCGGUIWTKTZDAW-LLVKDONJSA-N -1 3 415.497 -1.149 20 30 HAEDHM C[C@@H](CC(=O)N1CCN(S(N)(=O)=O)CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742617841 1071668574 /nfs/dbraw/zinc/66/85/74/1071668574.db2.gz XCGGUIWTKTZDAW-NSHDSACASA-N -1 3 415.497 -1.149 20 30 HAEDHM NS(=O)(=O)CCN1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000748372757 1072066364 /nfs/dbraw/zinc/06/63/64/1072066364.db2.gz TUDFKALRKZWDGC-UHFFFAOYSA-N -1 3 415.497 -1.842 20 30 HAEDHM CC(C)NS(=O)(=O)NCCNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000758174512 1072098774 /nfs/dbraw/zinc/09/87/74/1072098774.db2.gz ZTWBPJKMRVWWTP-UHFFFAOYSA-N -1 3 403.486 -1.326 20 30 HAEDHM Cn1ccc(=O)n(CCCNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)c1=O ZINC000819538344 1071732647 /nfs/dbraw/zinc/73/26/47/1071732647.db2.gz UOIISHCSIFXAMQ-UHFFFAOYSA-N -1 3 405.436 -1.208 20 30 HAEDHM CNS(=O)(=O)NC1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000819580730 1071733133 /nfs/dbraw/zinc/73/31/33/1071733133.db2.gz OTWRDOPENPXRNP-UHFFFAOYSA-N -1 3 415.497 -1.230 20 30 HAEDHM CNS(=O)(=O)N1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000819684542 1071733188 /nfs/dbraw/zinc/73/31/88/1071733188.db2.gz ITSLJZSOHPFMSN-UHFFFAOYSA-N -1 3 401.470 -1.667 20 30 HAEDHM CC(=O)N1CCN(C(=O)COC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000821700972 1071734554 /nfs/dbraw/zinc/73/45/54/1071734554.db2.gz PPQDOEKVVOMLNN-UHFFFAOYSA-N -1 3 408.436 -1.041 20 30 HAEDHM CC(C)NC(=O)C(=O)N1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC000843757694 1071052037 /nfs/dbraw/zinc/05/20/37/1071052037.db2.gz AIBNYOOUEYNCBM-UHFFFAOYSA-N -1 3 421.479 -1.080 20 30 HAEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NCCN1CCS(=O)(=O)CC1 ZINC000917138924 1071500404 /nfs/dbraw/zinc/50/04/04/1071500404.db2.gz IHTXNAKRBHXQRL-UHFFFAOYSA-N -1 3 400.482 -1.428 20 30 HAEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N1CCN(C(=O)Cn2cnnn2)CC1 ZINC000917512267 1071503446 /nfs/dbraw/zinc/50/34/46/1071503446.db2.gz CVZHEWXQMONSNG-UHFFFAOYSA-N -1 3 418.439 -1.917 20 30 HAEDHM COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001121145775 1072124797 /nfs/dbraw/zinc/12/47/97/1072124797.db2.gz ZHSMRAQVEXUDIN-LLVKDONJSA-N -1 3 415.449 -1.476 20 30 HAEDHM COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001121145776 1072124769 /nfs/dbraw/zinc/12/47/69/1072124769.db2.gz ZHSMRAQVEXUDIN-NSHDSACASA-N -1 3 415.449 -1.476 20 30 HAEDHM CN(C)S(=O)(=O)N1CC(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC001131993563 1071721377 /nfs/dbraw/zinc/72/13/77/1071721377.db2.gz AFBGKJLGDQDPFP-UHFFFAOYSA-N -1 3 401.470 -1.668 20 30 HAEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NC[C@@]12COCCN1C(=O)COC2 ZINC001132364263 1071722472 /nfs/dbraw/zinc/72/24/72/1071722472.db2.gz DCIKRDBXZNMTGN-KRWDZBQOSA-N -1 3 408.436 -1.531 20 30 HAEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NC[C@]12COCCN1C(=O)COC2 ZINC001132364264 1071722378 /nfs/dbraw/zinc/72/23/78/1071722378.db2.gz DCIKRDBXZNMTGN-QGZVFWFLSA-N -1 3 408.436 -1.531 20 30 HAEDHM C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)[N-]C)oc2C)CC1 ZINC001152968079 1072145581 /nfs/dbraw/zinc/14/55/81/1072145581.db2.gz YFCAOVUVEGPKAL-UHFFFAOYSA-N -1 3 404.470 -1.278 20 30 HAEDHM C[C@@H]1O[C@@H](OCCNC(=O)c2cc(=O)c3cc(C#N)ccc3[n-]2)[C@@H](O)[C@H](O)[C@@H]1O ZINC001154561196 1072148859 /nfs/dbraw/zinc/14/88/59/1072148859.db2.gz XOOCFOKNFOEHFC-GLFYFLEGSA-N -1 3 403.391 -1.026 20 30 HAEDHM C[C@H](Cc1cccc(C#N)c1)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001171198847 1071740903 /nfs/dbraw/zinc/74/09/03/1071740903.db2.gz RIJLXSMGOVSPEI-BPVGTKOISA-N -1 3 402.425 -1.294 20 30 HAEDHM C[C@@H](Cc1cccc(C#N)c1)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001171198848 1071741022 /nfs/dbraw/zinc/74/10/22/1071741022.db2.gz RIJLXSMGOVSPEI-CSQUYMEISA-N -1 3 402.425 -1.294 20 30 HAEDHM C[C@@H](Cc1cccc(C#N)c1)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001171198849 1071740988 /nfs/dbraw/zinc/74/09/88/1071740988.db2.gz RIJLXSMGOVSPEI-KLAMDUKHSA-N -1 3 402.425 -1.294 20 30 HAEDHM C[C@H](Cc1cccc(C#N)c1)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001171198850 1071741065 /nfs/dbraw/zinc/74/10/65/1071741065.db2.gz RIJLXSMGOVSPEI-QDYJPZLASA-N -1 3 402.425 -1.294 20 30 HAEDHM C[C@H](Cc1ccc(C#N)cc1)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001172300010 1071780298 /nfs/dbraw/zinc/78/02/98/1071780298.db2.gz QKQCZWOAFFHUEN-BPVGTKOISA-N -1 3 402.425 -1.294 20 30 HAEDHM C[C@@H](Cc1ccc(C#N)cc1)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001172300013 1071780245 /nfs/dbraw/zinc/78/02/45/1071780245.db2.gz QKQCZWOAFFHUEN-CSQUYMEISA-N -1 3 402.425 -1.294 20 30 HAEDHM C[C@@H](Cc1ccc(C#N)cc1)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001172300014 1071780960 /nfs/dbraw/zinc/78/09/60/1071780960.db2.gz QKQCZWOAFFHUEN-KLAMDUKHSA-N -1 3 402.425 -1.294 20 30 HAEDHM C[C@H](Cc1ccc(C#N)cc1)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001172300015 1071780887 /nfs/dbraw/zinc/78/08/87/1071780887.db2.gz QKQCZWOAFFHUEN-QDYJPZLASA-N -1 3 402.425 -1.294 20 30 HAEDHM CN(CCNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)CCS(C)(=O)=O ZINC001176791358 1071787403 /nfs/dbraw/zinc/78/74/03/1071787403.db2.gz SBBDXXVYSRJVRL-UHFFFAOYSA-N -1 3 402.498 -1.182 20 30 HAEDHM COC(=O)c1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001190594896 1071867720 /nfs/dbraw/zinc/86/77/20/1071867720.db2.gz GAOJCRADPSRLKO-XKAARJIMSA-N -1 3 411.816 -1.953 20 30 HAEDHM CCOC(=O)CNC(=O)CNC(=O)C[N-]S(=O)(=O)c1cc(C#N)ccc1F ZINC001190670519 1071867795 /nfs/dbraw/zinc/86/77/95/1071867795.db2.gz LLSCGRAFAZJEPL-UHFFFAOYSA-N -1 3 400.388 -1.229 20 30 HAEDHM N#Cc1ccc(F)c(S(=O)(=O)[N-]CC(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 ZINC001190681613 1071867441 /nfs/dbraw/zinc/86/74/41/1071867441.db2.gz LBOCQHGXYUHGFT-LBPRGKRZSA-N -1 3 411.415 -1.432 20 30 HAEDHM O=C[C@H]([N-]S(=O)(=O)c1cccc(F)c1Br)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001201791210 1071897875 /nfs/dbraw/zinc/89/78/75/1071897875.db2.gz JGLGDZYZBPUXEA-JTRYMVSWSA-N -1 3 416.221 -1.491 20 30 HAEDHM CS(=O)(=O)O[C@H]1CN[C@H](C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])C1 ZINC001220551068 1072270249 /nfs/dbraw/zinc/27/02/49/1072270249.db2.gz PIAYUKHVWNTCEX-WOPDTQHZSA-N -1 3 417.444 -2.265 20 30 HAEDHM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)[C@H]1CCS(=O)(=O)C12CNC2 ZINC001221381513 1072281533 /nfs/dbraw/zinc/28/15/33/1072281533.db2.gz ABDLOGSBHRXTMM-NXEZZACHSA-N -1 3 417.446 -1.694 20 30 HAEDHM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)[C@@H]1CCS(=O)(=O)C12CNC2 ZINC001221381519 1072281601 /nfs/dbraw/zinc/28/16/01/1072281601.db2.gz ABDLOGSBHRXTMM-UWVGGRQHSA-N -1 3 417.446 -1.694 20 30 HAEDHM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)[C@@H]1CCS(=O)(=O)C12CNC2 ZINC001221381520 1072282132 /nfs/dbraw/zinc/28/21/32/1072282132.db2.gz ABDLOGSBHRXTMM-VHSXEESVSA-N -1 3 417.446 -1.694 20 30 HAEDHM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)[C@H]1CCS(=O)(=O)C12CNC2 ZINC001221381521 1072282187 /nfs/dbraw/zinc/28/21/87/1072282187.db2.gz ABDLOGSBHRXTMM-ZJUUUORDSA-N -1 3 417.446 -1.694 20 30 HAEDHM CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])C1 ZINC001221383030 1072282223 /nfs/dbraw/zinc/28/22/23/1072282223.db2.gz RLNYJLYMJSJSST-KXUCPTDWSA-N -1 3 421.434 -1.764 20 30 HAEDHM CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])C1 ZINC001221383031 1072282170 /nfs/dbraw/zinc/28/21/70/1072282170.db2.gz RLNYJLYMJSJSST-UTLUCORTSA-N -1 3 421.434 -1.764 20 30 HAEDHM O=C[C@H]([N-]S(=O)(=O)c1ccc(Br)s1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001259059596 1072333932 /nfs/dbraw/zinc/33/39/32/1072333932.db2.gz PHDYTIKBYXXRLI-NAXOPYRSSA-N -1 3 404.260 -1.569 20 30 HAEDHM O=C[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1F)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001260381558 1072339004 /nfs/dbraw/zinc/33/90/04/1072339004.db2.gz HWQPYPULTLYUDE-LUTQBAROSA-N -1 3 416.221 -1.491 20 30 HAEDHM CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)C/N=C3/[N-]S(=O)(=O)c4ccccc43)C[C@H]21 ZINC001300948621 1072361207 /nfs/dbraw/zinc/36/12/07/1072361207.db2.gz GYRUJLUVHFKPKH-SCRDCRAPSA-N -1 3 413.477 -1.005 20 30 HAEDHM Cn1c(C(=O)NCCN/C([O-])=C2\N=CC=CC2=O)cc2c1n(C)c(=O)n(C)c2=O ZINC001322712665 1072438809 /nfs/dbraw/zinc/43/88/09/1072438809.db2.gz SNHWSOYXMSLVLK-FYWRMAATSA-N -1 3 400.395 -1.168 20 30 HAEDHM Cn1c(C(=O)NCCN/C([O-])=C2/N=CC=CC2=O)cc2c1n(C)c(=O)n(C)c2=O ZINC001322712671 1072438847 /nfs/dbraw/zinc/43/88/47/1072438847.db2.gz SNHWSOYXMSLVLK-SQFISAMPSA-N -1 3 400.395 -1.168 20 30 HAEDHM CS(=O)(=O)NC[C@@H]1COCCN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001470853667 1072531914 /nfs/dbraw/zinc/53/19/14/1072531914.db2.gz RILZYGWCBOVKKF-LLVKDONJSA-N -1 3 416.481 -1.498 20 30 HAEDHM CS(=O)(=O)NC[C@H]1COCCN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001470853673 1072531731 /nfs/dbraw/zinc/53/17/31/1072531731.db2.gz RILZYGWCBOVKKF-NSHDSACASA-N -1 3 416.481 -1.498 20 30 HAEDHM CS(=O)(=O)C[C@H]1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCO1 ZINC001585466128 1072636461 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CXYWGFXIRKNPJB-UHFFFAOYSA-N -1 3 418.472 -1.041 20 30 HAEDHM CNC(=O)CN(CC(=O)NC)C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001637375848 1072714073 /nfs/dbraw/zinc/71/40/73/1072714073.db2.gz YRMOGOGFEOQIQZ-LLVKDONJSA-N -1 3 409.468 -1.176 20 30 HAEDHM CNC(=O)CN(CC(=O)NC)C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001637375849 1072713998 /nfs/dbraw/zinc/71/39/98/1072713998.db2.gz YRMOGOGFEOQIQZ-NSHDSACASA-N -1 3 409.468 -1.176 20 30 HAEDHM CC(=O)NCC(=O)N1CCCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC001643322846 1072731072 /nfs/dbraw/zinc/73/10/72/1072731072.db2.gz SXQJWWWFGZAPRS-UHFFFAOYSA-N -1 3 421.479 -1.078 20 30 HAEDHM CN(Cc1nnc2n1CCNC2=O)C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001644724981 1072735737 /nfs/dbraw/zinc/73/57/37/1072735737.db2.gz OIPWZXJTHPWNII-UHFFFAOYSA-N -1 3 403.424 -1.281 20 30 HAEDHM CN1CCn2c(CNC(=O)C/N=C3/[N-]S(=O)(=O)c4ccccc43)nnc2C1=O ZINC001644777632 1072736210 /nfs/dbraw/zinc/73/62/10/1072736210.db2.gz YLHRGCCBFKMPEL-UHFFFAOYSA-N -1 3 403.424 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