smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(=O)/C(=C/c2ccccc2C(=O)[O-])SC1=S ZINC000033809095 346312815 /nfs/dbraw/zinc/31/28/15/346312815.db2.gz XTLXDTJVUKAPNV-YFHOEESVSA-N -1 0 293.369 2.606 40 10 CFCBRM Nc1ccc(-n2nc(C(=O)[O-])cc2-c2ccccc2)cc1 ZINC000006733665 371891356 /nfs/dbraw/zinc/89/13/56/371891356.db2.gz OTGNHNIJKXEEPB-UHFFFAOYSA-N -1 0 279.299 2.820 40 10 CFCBRM CCCN(CCCC(=O)[O-])c1ccc(OC)cc1OC ZINC000225000481 382812421 /nfs/dbraw/zinc/81/24/21/382812421.db2.gz KFBUPWHCDBECMN-UHFFFAOYSA-N -1 0 281.352 2.785 40 10 CFCBRM CCCN(c1ccc(OCC)cc1)[C@@H](C)C(=O)[O-] ZINC000224999057 382812473 /nfs/dbraw/zinc/81/24/73/382812473.db2.gz IKLFZVMWLURZER-NSHDSACASA-N -1 0 251.326 2.775 40 10 CFCBRM CC[C@H](C(=O)[O-])N(C)c1ccc(OC)c(Cl)c1 ZINC000225002639 382812175 /nfs/dbraw/zinc/81/21/75/382812175.db2.gz WWAYSXDGLJQYJR-SNVBAGLBSA-N -1 0 257.717 2.648 40 10 CFCBRM CC[C@@H](C(=O)[O-])N(C)c1ccc(OC)c(Cl)c1 ZINC000225002600 382812337 /nfs/dbraw/zinc/81/23/37/382812337.db2.gz WWAYSXDGLJQYJR-JTQLQIEISA-N -1 0 257.717 2.648 40 10 CFCBRM O=c1cc(-c2ccccc2)oc2c(O)c([O-])cc(O)c12 ZINC000005934539 170158038 /nfs/dbraw/zinc/15/80/38/170158038.db2.gz ZFKKRRMUPBBYRS-UHFFFAOYSA-N -1 0 270.240 2.577 40 10 biogenic,in-vitro CFCBRM COc1ccc(C(=O)[O-])cc1-n1c(C)cc(C=O)c1C ZINC000223718510 382806862 /nfs/dbraw/zinc/80/68/62/382806862.db2.gz FXBZRMKUGPGOOZ-UHFFFAOYSA-N -1 0 273.288 2.613 40 10 CFCBRM O=C([O-])/C=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000036532758 304024496 /nfs/dbraw/zinc/02/44/96/304024496.db2.gz BPABUEYGYPZKMX-ALCCZGGFSA-N -1 0 276.292 2.683 40 10 CFCBRM CC(=C1SC(=S)N=C1[O-])c1ccc(Cl)c(O)c1 ZINC000005502446 170105001 /nfs/dbraw/zinc/10/50/01/170105001.db2.gz LMXHQXJTJXHYKD-UITAMQMPSA-N -1 0 285.777 2.925 40 10 CFCBRM O=C(c1ccccc1)c1cc2ccc([O-])c(O)c2c(=O)s1 ZINC000027516712 372341084 /nfs/dbraw/zinc/34/10/84/372341084.db2.gz JLIUFLRJCMUVOQ-UHFFFAOYSA-N -1 0 298.319 2.904 40 10 CFCBRM C[C@@H]1CC(C)(C)N(C)c2ccc(/C=C3/NC(=O)[N-]C3=O)cc21 ZINC000208202250 382774282 /nfs/dbraw/zinc/77/42/82/382774282.db2.gz UIJBCMZVULIORU-SEEODLKFSA-N -1 0 299.374 2.589 40 10 CFCBRM Cc1ccc(N=Nc2c(O)n(-c3ccccc3)[n-]c2=O)cc1 ZINC000100353202 375619466 /nfs/dbraw/zinc/61/94/66/375619466.db2.gz GUYUPWKVBCLPRK-MGPWXQLLSA-N -1 0 294.314 2.525 40 10 CFCBRM COc1ccc(N(C)CCCC(=O)[O-])cc1Cl ZINC000131441116 377710878 /nfs/dbraw/zinc/71/08/78/377710878.db2.gz BKFPKNSPWHLNOU-UHFFFAOYSA-N -1 0 257.717 2.650 40 10 CFCBRM CN(C)c1ccc(-c2nc3c(cccc3C(=O)[O-])[nH]2)cc1 ZINC000006733632 170236481 /nfs/dbraw/zinc/23/64/81/170236481.db2.gz AENBPQWURKTNBE-UHFFFAOYSA-N -1 0 281.315 2.994 40 10 CFCBRM O=C1[N-]N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccccc1 ZINC000000344841 275024574 /nfs/dbraw/zinc/02/45/74/275024574.db2.gz CVIUSVUSYBNSDG-NTEUORMPSA-N -1 0 298.729 2.801 40 10 CFCBRM O=C([O-])/C=C\c1ccc(N(CCF)CCF)cc1 ZINC000017354377 326852826 /nfs/dbraw/zinc/85/28/26/326852826.db2.gz LPQKXKSZIYNKSF-UTCJRWHESA-N -1 0 255.264 2.530 40 10 CFCBRM O=C([O-])c1cccc2c1C(=O)c1c(Cl)cccc1C2=O ZINC000005189701 304265596 /nfs/dbraw/zinc/26/55/96/304265596.db2.gz KUDPRNGXHWPTPD-UHFFFAOYSA-N -1 0 286.670 2.814 40 10 CFCBRM O=C([O-])C=CNc1ccccc1C(=O)c1ccccc1 ZINC000008435974 170336389 /nfs/dbraw/zinc/33/63/89/170336389.db2.gz QKNMTWOQAOIAIU-ZHACJKMWSA-N -1 0 267.284 2.928 40 10 CFCBRM Cc1ccc(N=Nc2c(O)n(-c3ccccc3)[n-]c2=O)cc1 ZINC000100353204 375619396 /nfs/dbraw/zinc/61/93/96/375619396.db2.gz GUYUPWKVBCLPRK-IAFNSTAXSA-N -1 0 294.314 2.525 40 10 CFCBRM Cc1cc(/C=C2\NC(=O)[N-]C2=O)c(C)n1C1CCCCC1 ZINC000408741830 230409509 /nfs/dbraw/zinc/40/95/09/230409509.db2.gz SDYNSSAOYPJXIR-ZROIWOOFSA-N -1 0 287.363 2.790 40 10 CFCBRM Cc1ccc(N=Nc2c(O)n(-c3ccccc3)[n-]c2=O)cc1 ZINC000100353211 375619534 /nfs/dbraw/zinc/61/95/34/375619534.db2.gz GUYUPWKVBCLPRK-YWMAMYRUSA-N -1 0 294.314 2.525 40 10 CFCBRM Cc1n[nH]c(C)c1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100531039 375624281 /nfs/dbraw/zinc/62/42/81/375624281.db2.gz GUYBVBZHNMNWID-HLAUDOPJSA-N -1 0 296.334 2.902 40 10 CFCBRM O=C([O-])c1cc(O)ccc1NC(=O)c1ccc(Cl)cc1 ZINC000012020399 304226492 /nfs/dbraw/zinc/22/64/92/304226492.db2.gz CEEJRNZCRWQPIN-UHFFFAOYSA-N -1 0 291.690 2.996 40 10 CFCBRM COC(=O)c1sc(OCC(F)(F)F)c(Cl)c1[O-] ZINC000096510983 393835185 /nfs/dbraw/zinc/83/51/85/393835185.db2.gz VNUMIYBDVAJAGC-UHFFFAOYSA-N -1 0 290.646 2.835 40 10 CFCBRM CCCN(CC(=O)[O-])c1ccc(OC)c(Cl)c1 ZINC000076665281 177050466 /nfs/dbraw/zinc/05/04/66/177050466.db2.gz CNFQUFAZYVOSNI-UHFFFAOYSA-N -1 0 257.717 2.650 40 10 CFCBRM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(N(C)C)cc1 ZINC000036335092 372573267 /nfs/dbraw/zinc/57/32/67/372573267.db2.gz LXVXDAXCNATQGU-UHFFFAOYSA-N -1 0 258.321 2.858 40 10 CFCBRM CCO/C(=C\c1ccc(N(C)C)cc1)c1n[n-]c(=N)s1 ZINC000408718209 260028030 /nfs/dbraw/zinc/02/80/30/260028030.db2.gz BAXGMTBWOLXIRA-XFXZXTDPSA-N -1 0 290.392 2.551 40 10 CFCBRM CCCN(c1ccc(OCC)cc1)[C@H](C)C(=O)[O-] ZINC000260677576 328007151 /nfs/dbraw/zinc/00/71/51/328007151.db2.gz IKLFZVMWLURZER-LLVKDONJSA-N -1 0 251.326 2.775 40 10 CFCBRM Cc1cc(O)c([O-])c(Oc2cc(C)cc(O)c2O)c1 ZINC000001574902 371682857 /nfs/dbraw/zinc/68/28/57/371682857.db2.gz YRZXKRQRZJMBFT-UHFFFAOYSA-N -1 0 262.261 2.918 40 10 biogenic,in-vitro CFCBRM COC(=O)c1sc(OC(C)C)c(Cl)c1[O-] ZINC000096510969 393835366 /nfs/dbraw/zinc/83/53/66/393835366.db2.gz ZVSQJTZBHNRFPR-UHFFFAOYSA-N -1 0 250.703 2.681 40 10 CFCBRM C[C@H](C(=O)[O-])C1(c2ccccc2)C(=O)c2ccccc2C1=O ZINC000005531974 298200819 /nfs/dbraw/zinc/20/08/19/298200819.db2.gz URLGUCDTRRQRLX-LLVKDONJSA-N -1 0 294.306 2.724 40 10 CFCBRM O=C([O-])/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000013189781 304023754 /nfs/dbraw/zinc/02/37/54/304023754.db2.gz BPABUEYGYPZKMX-FNORWQNLSA-N -1 0 276.292 2.683 40 10 CFCBRM C[N@H+](CC(=O)[O-])Cc1c([O-])c(Cl)cc(Cl)c1Cl ZINC000001677218 371696987 /nfs/dbraw/zinc/69/69/87/371696987.db2.gz AFNKCFYOQROHMA-UHFFFAOYSA-N -1 0 298.553 2.869 40 10 in-vitro CFCBRM O=C([O-])c1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000005934722 304228442 /nfs/dbraw/zinc/22/84/42/304228442.db2.gz DHDYWKZMHZPMFZ-UHFFFAOYSA-N -1 0 286.670 2.814 40 10 CFCBRM Cc1ccc(N=Nc2c(O)n(-c3ccccc3)[n-]c2=O)cc1 ZINC000100353208 375619725 /nfs/dbraw/zinc/61/97/25/375619725.db2.gz GUYUPWKVBCLPRK-DNZUHHBVSA-N -1 0 294.314 2.525 40 10 CFCBRM CC(=C1SC(=S)N=C1[O-])c1ccc(F)cc1 ZINC000207468332 382774087 /nfs/dbraw/zinc/77/40/87/382774087.db2.gz ONEWMBVCBRMPGY-RMKNXTFCSA-N -1 0 253.323 2.705 40 10 CFCBRM COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2CC(=O)[O-] ZINC000223827730 295269656 /nfs/dbraw/zinc/26/96/56/295269656.db2.gz OWEXNVFTEQXGJO-JTQLQIEISA-N -1 0 263.337 2.872 40 10 CFCBRM CCCN(c1ccc(OC)cc1OC)[C@H](CC)C(=O)[O-] ZINC000260677441 328007017 /nfs/dbraw/zinc/00/70/17/328007017.db2.gz FFLNGZMFYLCGKV-GFCCVEGCSA-N -1 0 281.352 2.783 40 10 CFCBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=Cc1ccco1 ZINC000001302710 280247054 /nfs/dbraw/zinc/24/70/54/280247054.db2.gz FRHKAWLBQUZJAR-FMIVXFBMSA-N -1 0 298.323 2.951 40 10 CFCBRM CCCN(c1ccc(OC)cc1)[C@H](CC)C(=O)[O-] ZINC000260677457 328007137 /nfs/dbraw/zinc/00/71/37/328007137.db2.gz FRTLQOMMRSDBNE-CYBMUJFWSA-N -1 0 251.326 2.775 40 10 CFCBRM O=C([O-])/C=C/c1ccc(N(CCF)CCF)cc1 ZINC000001730505 169752153 /nfs/dbraw/zinc/75/21/53/169752153.db2.gz LPQKXKSZIYNKSF-ZZXKWVIFSA-N -1 0 255.264 2.530 40 10 CFCBRM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1ccccc1Cl ZINC000000359155 371594341 /nfs/dbraw/zinc/59/43/41/371594341.db2.gz VEBASGXAFMQOLL-JLHYYAGUSA-N -1 0 298.729 2.801 40 10 CFCBRM COC(=O)c1sc(-n2ncc3ccccc32)cc1[O-] ZINC000096510927 393835403 /nfs/dbraw/zinc/83/54/03/393835403.db2.gz NIBCWVSPRBMECX-UHFFFAOYSA-N -1 0 274.301 2.579 40 10 CFCBRM CCCN(CCCC(=O)[O-])c1ccc(OC)cc1 ZINC000059043133 283216109 /nfs/dbraw/zinc/21/61/09/283216109.db2.gz YPDNUBFLQPFTKS-UHFFFAOYSA-N -1 0 251.326 2.776 40 10 CFCBRM Cc1nc(N)sc1/N=N/c1ccc(S(=O)(=O)[O-])cc1 ZINC000004088001 371833127 /nfs/dbraw/zinc/83/31/27/371833127.db2.gz UEMCDCOZRIFVJH-BUHFOSPRSA-N -1 0 298.349 2.696 40 10 CFCBRM CCN(c1ccc(OC)c(Cl)c1)[C@@H](C)C(=O)[O-] ZINC000225002700 382812370 /nfs/dbraw/zinc/81/23/70/382812370.db2.gz GOKJVUCVPQCWET-QMMMGPOBSA-N -1 0 257.717 2.648 40 10 CFCBRM COC(=O)c1sc(OC(C)C)c(Br)c1[O-] ZINC000096511003 393835884 /nfs/dbraw/zinc/83/58/84/393835884.db2.gz YABUZCLEUNFZOZ-UHFFFAOYSA-N -1 0 295.154 2.790 40 10 CFCBRM CNc1c([S-])ccc2c1C(=O)c1ccccc1C2=O ZINC000078550166 290837864 /nfs/dbraw/zinc/83/78/64/290837864.db2.gz VPMNFXJHOUGLOM-UHFFFAOYSA-N -1 0 269.325 2.792 40 10 CFCBRM O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1 ZINC000000359883 393449238 /nfs/dbraw/zinc/44/92/38/393449238.db2.gz LTISVXNMVISIBC-UVTDQMKNSA-N -1 0 298.729 2.801 40 10 CFCBRM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1ccc(Cl)cc1 ZINC000000438823 393450904 /nfs/dbraw/zinc/45/09/04/393450904.db2.gz GOKZGGVCQGAUED-GXDHUFHOSA-N -1 0 298.729 2.801 40 10 CFCBRM C[C@H]1CC(C)(C)N(C)c2ccc(/C=C3/NC(=O)[N-]C3=O)cc21 ZINC000208202291 136582374 /nfs/dbraw/zinc/58/23/74/136582374.db2.gz UIJBCMZVULIORU-XNFYSYIQSA-N -1 0 299.374 2.589 40 10 CFCBRM CCCCCC(=O)C(=O)c1ccc(O)c(C)c1[O-] ZINC000001563297 371680662 /nfs/dbraw/zinc/68/06/62/371680662.db2.gz MRSTWPOMUCOFSL-UHFFFAOYSA-N -1 0 250.294 2.738 40 10 CFCBRM COc1ccc(OC)c(-n2c(C)cc(C(=O)[O-])c2C)c1 ZINC000008703238 170347807 /nfs/dbraw/zinc/34/78/07/170347807.db2.gz DANXOKYHRKVGOG-UHFFFAOYSA-N -1 0 275.304 2.810 40 10 CFCBRM CCCCCCC(=O)C(=O)c1ccc(O)cc1[O-] ZINC000001563303 371681223 /nfs/dbraw/zinc/68/12/23/371681223.db2.gz RYFGUWCCZZKORS-UHFFFAOYSA-N -1 0 250.294 2.820 40 10 CFCBRM CCOc1ccc(N(CC)[C@@H](CC)C(=O)[O-])cc1 ZINC000224998943 382812144 /nfs/dbraw/zinc/81/21/44/382812144.db2.gz OBRQDLOBZDYCCT-ZDUSSCGKSA-N -1 0 251.326 2.775 40 10 CFCBRM CCCN(c1ccc(OC)cc1OC)[C@@H](CC)C(=O)[O-] ZINC000225000542 382812373 /nfs/dbraw/zinc/81/23/73/382812373.db2.gz FFLNGZMFYLCGKV-LBPRGKRZSA-N -1 0 281.352 2.783 40 10 CFCBRM CC(=C1SC(=S)N=C1[O-])c1ccccc1O ZINC000005411662 170095983 /nfs/dbraw/zinc/09/59/83/170095983.db2.gz YPTTWPLUDZVSKQ-TWGQIWQCSA-N -1 0 251.332 2.682 40 10 CFCBRM CCOc1ccc(N(CC)CCCC(=O)[O-])cc1 ZINC000224998886 382812518 /nfs/dbraw/zinc/81/25/18/382812518.db2.gz TYIUOSGVEPIFFB-UHFFFAOYSA-N -1 0 251.326 2.776 40 10 CFCBRM O=C([O-])c1ccc(Cl)c2c1C(=O)c1ccccc1C2=O ZINC000004783163 304244720 /nfs/dbraw/zinc/24/47/20/304244720.db2.gz FYWSSURIEUGTQF-UHFFFAOYSA-N -1 0 286.670 2.814 40 10 CFCBRM CN(C)c1ccc(-c2nc3cc(C(=O)[O-])ccc3[nH]2)cc1 ZINC000006733631 170236524 /nfs/dbraw/zinc/23/65/24/170236524.db2.gz ZNDWQRIVBOZMHM-UHFFFAOYSA-N -1 0 281.315 2.994 40 10 CFCBRM CCN(c1ccc(OC)c(Cl)c1)[C@H](C)C(=O)[O-] ZINC000260677485 328006997 /nfs/dbraw/zinc/00/69/97/328006997.db2.gz GOKJVUCVPQCWET-MRVPVSSYSA-N -1 0 257.717 2.648 40 10 CFCBRM CCCN(c1ccc(OC)cc1)[C@@H](CC)C(=O)[O-] ZINC000224998024 382812342 /nfs/dbraw/zinc/81/23/42/382812342.db2.gz FRTLQOMMRSDBNE-ZDUSSCGKSA-N -1 0 251.326 2.775 40 10 CFCBRM CCOc1ccc(N(CC)[C@H](CC)C(=O)[O-])cc1 ZINC000260679463 328007086 /nfs/dbraw/zinc/00/70/86/328007086.db2.gz OBRQDLOBZDYCCT-CYBMUJFWSA-N -1 0 251.326 2.775 40 10 CFCBRM C[C@@H](C(=O)[O-])C1(c2ccccc2)C(=O)c2ccccc2C1=O ZINC000005515547 371882490 /nfs/dbraw/zinc/88/24/90/371882490.db2.gz URLGUCDTRRQRLX-NSHDSACASA-N -1 0 294.306 2.724 40 10 CFCBRM O=S(=O)([O-])NNc1ccc(/N=N/c2ccccc2)cc1 ZINC000017860861 372136206 /nfs/dbraw/zinc/13/62/06/372136206.db2.gz TZKDKKHSIYNFRY-BUHFOSPRSA-N -1 0 292.320 2.821 40 10 CFCBRM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccccc1Cl ZINC000032109809 372427346 /nfs/dbraw/zinc/42/73/46/372427346.db2.gz VEBASGXAFMQOLL-RAXLEYEMSA-N -1 0 298.729 2.801 40 10 CFCBRM COc1ccc(-c2coc3cc([O-])c(O)cc3c2=O)cc1 ZINC000006484559 170204993 /nfs/dbraw/zinc/20/49/93/170204993.db2.gz GCWOYVFHJDNKIN-UHFFFAOYSA-N -1 0 284.267 2.880 40 10 biogenic,in-vitro CFCBRM COc1ccc2c(c1)C(C)=CC(C)(C)N2CC(=O)[O-] ZINC000223824072 295256839 /nfs/dbraw/zinc/25/68/39/295256839.db2.gz QEOFJEXWCVBJQP-UHFFFAOYSA-N -1 0 261.321 2.782 40 10 CFCBRM CC(=C\c1ccco1)/C=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000033722831 346311637 /nfs/dbraw/zinc/31/16/37/346311637.db2.gz IERIRDOEXXXMAV-NJFTWXLASA-N -1 0 294.310 2.687 40 10 CFCBRM Cc1n[nH]c(C)c1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100531037 375624368 /nfs/dbraw/zinc/62/43/68/375624368.db2.gz GUYBVBZHNMNWID-IWHJNQCMSA-N -1 0 296.334 2.902 40 10 CFCBRM O=C1c2ccccc2C(=O)c2c(O)cc(Cl)c([O-])c21 ZINC000004404481 285022595 /nfs/dbraw/zinc/02/25/95/285022595.db2.gz UJCPMVFRZRPROL-UHFFFAOYSA-N -1 0 274.659 2.527 40 10 CFCBRM COc1ccc(Cl)c2c1N[C@@H](C(=O)[O-])[C@H]1CC=C[C@@H]21 ZINC000058850839 295143406 /nfs/dbraw/zinc/14/34/06/295143406.db2.gz GFAATJGDWAOIDJ-RGNHYFCHSA-N -1 0 279.723 2.887 40 10 CFCBRM COc1ccc2c(c1)[C@H](C)CC(C)(C)N2CC(=O)[O-] ZINC000223827785 295273378 /nfs/dbraw/zinc/27/33/78/295273378.db2.gz OWEXNVFTEQXGJO-SNVBAGLBSA-N -1 0 263.337 2.872 40 10 CFCBRM