smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc(C[N@@H+]2CC[C@H](C[NH+](C)Cc3cccnc3)C2)c1O ZINC000190474898 497495952 /nfs/dbraw/zinc/49/59/52/497495952.db2.gz UIRAZZZKOQUIRE-GOSISDBHSA-N 2 2 355.482 3.140 10 10 FGCELP CCOc1cccc(C[N@H+]2CC[C@H](C[NH+](C)Cc3cccnc3)C2)c1O ZINC000190474898 497495954 /nfs/dbraw/zinc/49/59/54/497495954.db2.gz UIRAZZZKOQUIRE-GOSISDBHSA-N 2 2 355.482 3.140 10 10 FGCELP CCOc1cccc(C[NH+]2CC[C@H](C[N@H+](C)Cc3cccnc3)C2)c1O ZINC000190474898 497495958 /nfs/dbraw/zinc/49/59/58/497495958.db2.gz UIRAZZZKOQUIRE-GOSISDBHSA-N 2 2 355.482 3.140 10 10 FGCELP CCOc1cccc(C[NH+]2CC[C@H](C[N@@H+](C)Cc3cccnc3)C2)c1O ZINC000190474898 497495959 /nfs/dbraw/zinc/49/59/59/497495959.db2.gz UIRAZZZKOQUIRE-GOSISDBHSA-N 2 2 355.482 3.140 10 10 FGCELP COc1ccc(O)c(C[N@@H+]2CC[C@H](C[NH+](C)Cc3scnc3C)C2)c1 ZINC000190462403 497488301 /nfs/dbraw/zinc/48/83/01/497488301.db2.gz BWNAQVOHNVMJNI-OAHLLOKOSA-N 2 2 361.511 3.120 10 10 FGCELP COc1ccc(O)c(C[N@H+]2CC[C@H](C[NH+](C)Cc3scnc3C)C2)c1 ZINC000190462403 497488305 /nfs/dbraw/zinc/48/83/05/497488305.db2.gz BWNAQVOHNVMJNI-OAHLLOKOSA-N 2 2 361.511 3.120 10 10 FGCELP COc1ccc(O)c(C[NH+]2CC[C@H](C[N@H+](C)Cc3scnc3C)C2)c1 ZINC000190462403 497488310 /nfs/dbraw/zinc/48/83/10/497488310.db2.gz BWNAQVOHNVMJNI-OAHLLOKOSA-N 2 2 361.511 3.120 10 10 FGCELP COc1ccc(O)c(C[NH+]2CC[C@H](C[N@@H+](C)Cc3scnc3C)C2)c1 ZINC000190462403 497488313 /nfs/dbraw/zinc/48/83/13/497488313.db2.gz BWNAQVOHNVMJNI-OAHLLOKOSA-N 2 2 361.511 3.120 10 10 FGCELP CCOc1ccc(O)c(C[N@@H+]2CC[C@H](C[NH+](C)Cc3cccnc3)C2)c1 ZINC000190477849 497497195 /nfs/dbraw/zinc/49/71/95/497497195.db2.gz SMBKPTSNAGTUSQ-GOSISDBHSA-N 2 2 355.482 3.140 10 10 FGCELP CCOc1ccc(O)c(C[N@H+]2CC[C@H](C[NH+](C)Cc3cccnc3)C2)c1 ZINC000190477849 497497199 /nfs/dbraw/zinc/49/71/99/497497199.db2.gz SMBKPTSNAGTUSQ-GOSISDBHSA-N 2 2 355.482 3.140 10 10 FGCELP CCOc1ccc(O)c(C[NH+]2CC[C@H](C[N@H+](C)Cc3cccnc3)C2)c1 ZINC000190477849 497497202 /nfs/dbraw/zinc/49/72/02/497497202.db2.gz SMBKPTSNAGTUSQ-GOSISDBHSA-N 2 2 355.482 3.140 10 10 FGCELP CCOc1ccc(O)c(C[NH+]2CC[C@H](C[N@@H+](C)Cc3cccnc3)C2)c1 ZINC000190477849 497497205 /nfs/dbraw/zinc/49/72/05/497497205.db2.gz SMBKPTSNAGTUSQ-GOSISDBHSA-N 2 2 355.482 3.140 10 10 FGCELP COc1cc(Br)cc(C[N@@H+]2CCC[C@@H]2Cn2cc[nH+]c2)c1O ZINC000188406323 496778919 /nfs/dbraw/zinc/77/89/19/496778919.db2.gz XERMQDNRIHWNEF-CQSZACIVSA-N 2 2 366.259 3.024 10 10 FGCELP COc1cc(Br)cc(C[N@H+]2CCC[C@@H]2Cn2cc[nH+]c2)c1O ZINC000188406323 496778924 /nfs/dbraw/zinc/77/89/24/496778924.db2.gz XERMQDNRIHWNEF-CQSZACIVSA-N 2 2 366.259 3.024 10 10 FGCELP COc1cc(Br)cc(C[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2)c1O ZINC000188406346 496779296 /nfs/dbraw/zinc/77/92/96/496779296.db2.gz XERMQDNRIHWNEF-AWEZNQCLSA-N 2 2 366.259 3.024 10 10 FGCELP COc1cc(Br)cc(C[N@H+]2CCC[C@H]2Cn2cc[nH+]c2)c1O ZINC000188406346 496779299 /nfs/dbraw/zinc/77/92/99/496779299.db2.gz XERMQDNRIHWNEF-AWEZNQCLSA-N 2 2 366.259 3.024 10 10 FGCELP Cc1cc(Cl)cc(C[N@@H+](C)C2CC[NH+](CCn3cccn3)CC2)c1O ZINC000180095714 495856651 /nfs/dbraw/zinc/85/66/51/495856651.db2.gz BHUANCBRXYWXJT-UHFFFAOYSA-N 2 2 362.905 3.147 10 10 FGCELP Cc1cc(Cl)cc(C[N@H+](C)C2CC[NH+](CCn3cccn3)CC2)c1O ZINC000180095714 495856656 /nfs/dbraw/zinc/85/66/56/495856656.db2.gz BHUANCBRXYWXJT-UHFFFAOYSA-N 2 2 362.905 3.147 10 10 FGCELP CCOc1ccc(O)c(C[N@@H+]2CC[C@@H](C[NH+](C)Cc3cccnc3)C2)c1 ZINC000190477874 497497548 /nfs/dbraw/zinc/49/75/48/497497548.db2.gz SMBKPTSNAGTUSQ-SFHVURJKSA-N 2 2 355.482 3.140 10 10 FGCELP CCOc1ccc(O)c(C[N@H+]2CC[C@@H](C[NH+](C)Cc3cccnc3)C2)c1 ZINC000190477874 497497551 /nfs/dbraw/zinc/49/75/51/497497551.db2.gz SMBKPTSNAGTUSQ-SFHVURJKSA-N 2 2 355.482 3.140 10 10 FGCELP CCOc1ccc(O)c(C[NH+]2CC[C@@H](C[N@H+](C)Cc3cccnc3)C2)c1 ZINC000190477874 497497554 /nfs/dbraw/zinc/49/75/54/497497554.db2.gz SMBKPTSNAGTUSQ-SFHVURJKSA-N 2 2 355.482 3.140 10 10 FGCELP CCOc1ccc(O)c(C[NH+]2CC[C@@H](C[N@@H+](C)Cc3cccnc3)C2)c1 ZINC000190477874 497497557 /nfs/dbraw/zinc/49/75/57/497497557.db2.gz SMBKPTSNAGTUSQ-SFHVURJKSA-N 2 2 355.482 3.140 10 10 FGCELP [NH3+]CCCC[C@H]([NH3+])c1cc(Br)cc(Br)c1O ZINC000575438579 505976263 /nfs/dbraw/zinc/97/62/63/505976263.db2.gz LZPZHEQXFIGMBL-JTQLQIEISA-N 2 2 352.070 3.046 10 10 FGCELP COc1cccc(C[N@@H+]2CC[C@@H](C[NH+](C)Cc3scnc3C)C2)c1O ZINC000190469827 712815328 /nfs/dbraw/zinc/81/53/28/712815328.db2.gz PLLBUGCTQRGDHK-HNNXBMFYSA-N 2 2 361.511 3.120 10 10 FGCELP COc1cccc(C[N@H+]2CC[C@@H](C[NH+](C)Cc3scnc3C)C2)c1O ZINC000190469827 712815332 /nfs/dbraw/zinc/81/53/32/712815332.db2.gz PLLBUGCTQRGDHK-HNNXBMFYSA-N 2 2 361.511 3.120 10 10 FGCELP COc1cccc(C[NH+]2CC[C@@H](C[N@H+](C)Cc3scnc3C)C2)c1O ZINC000190469827 712815334 /nfs/dbraw/zinc/81/53/34/712815334.db2.gz PLLBUGCTQRGDHK-HNNXBMFYSA-N 2 2 361.511 3.120 10 10 FGCELP COc1cccc(C[NH+]2CC[C@@H](C[N@@H+](C)Cc3scnc3C)C2)c1O ZINC000190469827 712815336 /nfs/dbraw/zinc/81/53/36/712815336.db2.gz PLLBUGCTQRGDHK-HNNXBMFYSA-N 2 2 361.511 3.120 10 10 FGCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1Cc1cccc(Br)c1O ZINC000180128343 705729296 /nfs/dbraw/zinc/72/92/96/705729296.db2.gz QPBVAGYYQDDGOB-AWEZNQCLSA-N 2 2 350.260 3.324 10 10 FGCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1cccc(Br)c1O ZINC000180128343 705729301 /nfs/dbraw/zinc/72/93/01/705729301.db2.gz QPBVAGYYQDDGOB-AWEZNQCLSA-N 2 2 350.260 3.324 10 10 FGCELP CCc1[nH+]ccn1[C@@H]1CCC[N@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000122881478 495045976 /nfs/dbraw/zinc/04/59/76/495045976.db2.gz MVPXGQWUQMPMIV-HXUWFJFHSA-N 2 2 354.498 3.119 10 10 FGCELP CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000122881478 495045979 /nfs/dbraw/zinc/04/59/79/495045979.db2.gz MVPXGQWUQMPMIV-HXUWFJFHSA-N 2 2 354.498 3.119 10 10 FGCELP Oc1ccc(Br)cc1C[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000092812377 700441499 /nfs/dbraw/zinc/44/14/99/700441499.db2.gz MQOBAVDOJLBYRQ-ZDUSSCGKSA-N 2 2 362.271 3.484 10 10 FGCELP Oc1ccc(Br)cc1C[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000092812377 700441502 /nfs/dbraw/zinc/44/15/02/700441502.db2.gz MQOBAVDOJLBYRQ-ZDUSSCGKSA-N 2 2 362.271 3.484 10 10 FGCELP CCc1[nH+]ccn1[C@H]1CCC[N@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000122881693 495046332 /nfs/dbraw/zinc/04/63/32/495046332.db2.gz MVPXGQWUQMPMIV-FQEVSTJZSA-N 2 2 354.498 3.119 10 10 FGCELP CCc1[nH+]ccn1[C@H]1CCC[N@@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000122881693 495046336 /nfs/dbraw/zinc/04/63/36/495046336.db2.gz MVPXGQWUQMPMIV-FQEVSTJZSA-N 2 2 354.498 3.119 10 10 FGCELP COc1ccc(O)c(C[N@@H+]2CC[C@@H](C[NH+](C)Cc3scnc3C)C2)c1 ZINC000190462385 497488829 /nfs/dbraw/zinc/48/88/29/497488829.db2.gz BWNAQVOHNVMJNI-HNNXBMFYSA-N 2 2 361.511 3.120 10 10 FGCELP COc1ccc(O)c(C[N@H+]2CC[C@@H](C[NH+](C)Cc3scnc3C)C2)c1 ZINC000190462385 497488832 /nfs/dbraw/zinc/48/88/32/497488832.db2.gz BWNAQVOHNVMJNI-HNNXBMFYSA-N 2 2 361.511 3.120 10 10 FGCELP COc1ccc(O)c(C[NH+]2CC[C@@H](C[N@H+](C)Cc3scnc3C)C2)c1 ZINC000190462385 497488837 /nfs/dbraw/zinc/48/88/37/497488837.db2.gz BWNAQVOHNVMJNI-HNNXBMFYSA-N 2 2 361.511 3.120 10 10 FGCELP COc1ccc(O)c(C[NH+]2CC[C@@H](C[N@@H+](C)Cc3scnc3C)C2)c1 ZINC000190462385 497488842 /nfs/dbraw/zinc/48/88/42/497488842.db2.gz BWNAQVOHNVMJNI-HNNXBMFYSA-N 2 2 361.511 3.120 10 10 FGCELP CCOc1cccc(C[N@@H+]2CC[C@@H](C[NH+](C)Cc3cccnc3)C2)c1O ZINC000190474922 497495909 /nfs/dbraw/zinc/49/59/09/497495909.db2.gz UIRAZZZKOQUIRE-SFHVURJKSA-N 2 2 355.482 3.140 10 10 FGCELP CCOc1cccc(C[N@H+]2CC[C@@H](C[NH+](C)Cc3cccnc3)C2)c1O ZINC000190474922 497495911 /nfs/dbraw/zinc/49/59/11/497495911.db2.gz UIRAZZZKOQUIRE-SFHVURJKSA-N 2 2 355.482 3.140 10 10 FGCELP CCOc1cccc(C[NH+]2CC[C@@H](C[N@H+](C)Cc3cccnc3)C2)c1O ZINC000190474922 497495915 /nfs/dbraw/zinc/49/59/15/497495915.db2.gz UIRAZZZKOQUIRE-SFHVURJKSA-N 2 2 355.482 3.140 10 10 FGCELP CCOc1cccc(C[NH+]2CC[C@@H](C[N@@H+](C)Cc3cccnc3)C2)c1O ZINC000190474922 497495917 /nfs/dbraw/zinc/49/59/17/497495917.db2.gz UIRAZZZKOQUIRE-SFHVURJKSA-N 2 2 355.482 3.140 10 10 FGCELP [NH3+]CCCC[C@@H]([NH3+])c1cc(Br)cc(Br)c1O ZINC000575438794 505976254 /nfs/dbraw/zinc/97/62/54/505976254.db2.gz LZPZHEQXFIGMBL-SNVBAGLBSA-N 2 2 352.070 3.046 10 10 FGCELP Cc1ncsc1C[NH+](C)C[C@@H]1CC[N@@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000190469472 497492564 /nfs/dbraw/zinc/49/25/64/497492564.db2.gz RGDLPKPNRHFKMS-SFHVURJKSA-N 2 2 358.555 3.471 10 10 FGCELP Cc1ncsc1C[NH+](C)C[C@@H]1CC[N@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000190469472 497492570 /nfs/dbraw/zinc/49/25/70/497492570.db2.gz RGDLPKPNRHFKMS-SFHVURJKSA-N 2 2 358.555 3.471 10 10 FGCELP Cc1ncsc1C[N@@H+](C)C[C@@H]1CC[NH+](Cc2ccc(N(C)C)cc2)C1 ZINC000190469472 497492576 /nfs/dbraw/zinc/49/25/76/497492576.db2.gz RGDLPKPNRHFKMS-SFHVURJKSA-N 2 2 358.555 3.471 10 10 FGCELP Cc1ncsc1C[N@H+](C)C[C@@H]1CC[NH+](Cc2ccc(N(C)C)cc2)C1 ZINC000190469472 497492577 /nfs/dbraw/zinc/49/25/77/497492577.db2.gz RGDLPKPNRHFKMS-SFHVURJKSA-N 2 2 358.555 3.471 10 10 FGCELP Cc1ncsc1C[NH+](C)C[C@H]1CC[N@@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000190469491 497493111 /nfs/dbraw/zinc/49/31/11/497493111.db2.gz RGDLPKPNRHFKMS-GOSISDBHSA-N 2 2 358.555 3.471 10 10 FGCELP Cc1ncsc1C[NH+](C)C[C@H]1CC[N@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000190469491 497493117 /nfs/dbraw/zinc/49/31/17/497493117.db2.gz RGDLPKPNRHFKMS-GOSISDBHSA-N 2 2 358.555 3.471 10 10 FGCELP Cc1ncsc1C[N@@H+](C)C[C@H]1CC[NH+](Cc2ccc(N(C)C)cc2)C1 ZINC000190469491 497493121 /nfs/dbraw/zinc/49/31/21/497493121.db2.gz RGDLPKPNRHFKMS-GOSISDBHSA-N 2 2 358.555 3.471 10 10 FGCELP Cc1ncsc1C[N@H+](C)C[C@H]1CC[NH+](Cc2ccc(N(C)C)cc2)C1 ZINC000190469491 497493125 /nfs/dbraw/zinc/49/31/25/497493125.db2.gz RGDLPKPNRHFKMS-GOSISDBHSA-N 2 2 358.555 3.471 10 10 FGCELP Oc1ccc(Br)cc1C[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000092812378 700441462 /nfs/dbraw/zinc/44/14/62/700441462.db2.gz MQOBAVDOJLBYRQ-CYBMUJFWSA-N 2 2 362.271 3.484 10 10 FGCELP Oc1ccc(Br)cc1C[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000092812378 700441463 /nfs/dbraw/zinc/44/14/63/700441463.db2.gz MQOBAVDOJLBYRQ-CYBMUJFWSA-N 2 2 362.271 3.484 10 10 FGCELP COc1cccc(C[N@@H+]2CC[C@H](C[NH+](C)Cc3scnc3C)C2)c1O ZINC000190469850 712815310 /nfs/dbraw/zinc/81/53/10/712815310.db2.gz PLLBUGCTQRGDHK-OAHLLOKOSA-N 2 2 361.511 3.120 10 10 FGCELP COc1cccc(C[N@H+]2CC[C@H](C[NH+](C)Cc3scnc3C)C2)c1O ZINC000190469850 712815313 /nfs/dbraw/zinc/81/53/13/712815313.db2.gz PLLBUGCTQRGDHK-OAHLLOKOSA-N 2 2 361.511 3.120 10 10 FGCELP COc1cccc(C[NH+]2CC[C@H](C[N@H+](C)Cc3scnc3C)C2)c1O ZINC000190469850 712815314 /nfs/dbraw/zinc/81/53/14/712815314.db2.gz PLLBUGCTQRGDHK-OAHLLOKOSA-N 2 2 361.511 3.120 10 10 FGCELP COc1cccc(C[NH+]2CC[C@H](C[N@@H+](C)Cc3scnc3C)C2)c1O ZINC000190469850 712815317 /nfs/dbraw/zinc/81/53/17/712815317.db2.gz PLLBUGCTQRGDHK-OAHLLOKOSA-N 2 2 361.511 3.120 10 10 FGCELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1Cc1cccc(Br)c1O ZINC000180128363 705729419 /nfs/dbraw/zinc/72/94/19/705729419.db2.gz QPBVAGYYQDDGOB-CQSZACIVSA-N 2 2 350.260 3.324 10 10 FGCELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1cccc(Br)c1O ZINC000180128363 705729420 /nfs/dbraw/zinc/72/94/20/705729420.db2.gz QPBVAGYYQDDGOB-CQSZACIVSA-N 2 2 350.260 3.324 10 10 FGCELP