smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C(\C1=C2Sc3ccccc3N2CC1)=C1\CC[n+]2c3ccccc3sc21 ZINC000001496703 210355933 /nfs/dbraw/zinc/35/59/33/210355933.db2.gz HEZXQAGUUUWOJB-UHFFFAOYSA-N 1 0 361.515 5.204 1 10 FKCFRO CC[n+]1c(C=CC=C2N(C)c3ccc(C)cc3C2(C)C)ccc2ccccc21 ZINC000004117552 535425751 /nfs/dbraw/zinc/42/57/51/535425751.db2.gz HEAUBHTWDMRUOC-UHFFFAOYSA-N 1 0 369.532 5.994 1 10 FKCFRO CC[n+]1c(/C=C2\Sc3oc4ccccc4c3N2C)ccc2cc(C)ccc21 ZINC000004838698 204168111 /nfs/dbraw/zinc/16/81/11/204168111.db2.gz SCNOPIWYMVOAAI-UHFFFAOYSA-N 1 0 373.501 5.742 1 10 FKCFRO CC[n+]1c(C=C2C=CN(c3ccc(Cl)cc3)C=C2)ccc2ccccc21 ZINC000005585971 132829150 /nfs/dbraw/zinc/82/91/50/132829150.db2.gz FWHRKUGBCGFFCM-UHFFFAOYSA-N 1 0 359.880 5.732 1 10 FKCFRO CCOc1ccc(-c2n[n+]3c(C)cccc3c3ccc4ccccc4c32)cc1 ZINC000013559575 220073999 /nfs/dbraw/zinc/07/39/99/220073999.db2.gz VJJYMAFDHOFEGB-UHFFFAOYSA-N 1 0 365.456 5.501 1 10 FKCFRO CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccccc2)cc1 ZINC000036381221 208160084 /nfs/dbraw/zinc/16/00/84/208160084.db2.gz MCSGBFSEMVWBMB-UHFFFAOYSA-N 1 0 371.529 5.474 1 10 FKCFRO CCN1c2ccccc2CC/C1=C\C=C\C1=[N+](CC)c2ccccc2CC1 ZINC000040394490 136119779 /nfs/dbraw/zinc/11/97/79/136119779.db2.gz UGVKZCDZXPGQIL-UHFFFAOYSA-N 1 0 357.521 5.651 1 10 FKCFRO CCOc1ccc(-c2n[n+]3ccccc3c3ccc4ccccc4c32)cc1 ZINC000040466269 205071416 /nfs/dbraw/zinc/07/14/16/205071416.db2.gz AUCXXHFWNRQZJG-UHFFFAOYSA-N 1 0 351.429 5.192 1 10 FKCFRO Cc1ccc2c(ccc3c4ccc5ccccc5c4c(-c4ccccc4)n[n+]23)c1 ZINC000040466321 208254696 /nfs/dbraw/zinc/25/46/96/208254696.db2.gz HOJNSUQBJKEPNU-UHFFFAOYSA-N 1 0 371.463 6.255 1 10 FKCFRO CC(=O)c1ccc2c(c1)/C(=C\[C@@H](C)C[NH+](C)C)c1cc(Cl)ccc1S2 ZINC000040511572 205071381 /nfs/dbraw/zinc/07/13/81/205071381.db2.gz SREZHYAFJGCSKY-LFMVTYOGSA-N 1 0 371.933 5.637 1 10 FKCFRO CC(=O)c1ccc2c(c1)/C(=C\[C@H](C)C[NH+](C)C)c1cc(Cl)ccc1S2 ZINC000040511573 205071518 /nfs/dbraw/zinc/07/15/18/205071518.db2.gz SREZHYAFJGCSKY-YRUBURHZSA-N 1 0 371.933 5.637 1 10 FKCFRO CCC(=O)c1ccc2c(c1)/C(=C\CC[NH+](C)C)c1cc(Cl)ccc1S2 ZINC000040818304 205082164 /nfs/dbraw/zinc/08/21/64/205082164.db2.gz ZFBYDZLQTATWET-OMCISZLKSA-N 1 0 371.933 5.781 1 10 FKCFRO CC(C)(C)[NH2+]Cc1cc(Cc2ccnc3cc(Cl)ccc23)ccc1O ZINC000040861050 205082717 /nfs/dbraw/zinc/08/27/17/205082717.db2.gz LJXZMAUHZHWTQH-UHFFFAOYSA-N 1 0 354.881 5.073 1 10 FKCFRO Cc1cccc(-c2c(O)c(O)cc3c2CC[N@@H+](C)C[C@H]3c2cccc(C)c2)c1 ZINC000040937033 205085124 /nfs/dbraw/zinc/08/51/24/205085124.db2.gz UMKIZESDRWUELC-QFIPXVFZSA-N 1 0 373.496 5.001 1 10 FKCFRO Cc1cccc(-c2c(O)c(O)cc3c2CC[N@@H+](C)C[C@@H]3c2cccc(C)c2)c1 ZINC000040937035 208276234 /nfs/dbraw/zinc/27/62/34/208276234.db2.gz UMKIZESDRWUELC-JOCHJYFZSA-N 1 0 373.496 5.001 1 10 FKCFRO CCC[N@@H+]1CCc2cc(-c3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000043013693 208300165 /nfs/dbraw/zinc/30/01/65/208300165.db2.gz DSINXCRDVCZBKB-OAQYLSRUSA-N 1 0 371.480 5.297 1 10 in-vivo FKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCc3ccccc3)c2c1 ZINC000045191396 205118082 /nfs/dbraw/zinc/11/80/82/205118082.db2.gz YSPIBNBMHFZRID-UHFFFAOYSA-N 1 0 362.860 5.705 1 10 FKCFRO CCc1c(C[NH+]2CCSCC2)cc(-c2ccccc2)n1-c1ccccc1 ZINC000045256830 208330317 /nfs/dbraw/zinc/33/03/17/208330317.db2.gz YFTQSYDKIWBHIN-UHFFFAOYSA-N 1 0 362.542 5.256 1 10 FKCFRO COc1ccc2[nH+]c3ccccc3c(NCCc3c[nH]c4ccccc34)c2c1 ZINC000045285037 205119583 /nfs/dbraw/zinc/11/95/83/205119583.db2.gz YVWWRHFXKICYSK-UHFFFAOYSA-N 1 0 367.452 5.533 1 10 FKCFRO COc1cccc2c(NCCc3c[nH]c4ccccc34)c3ccccc3[nH+]c12 ZINC000045301066 208328682 /nfs/dbraw/zinc/32/86/82/208328682.db2.gz VDXZGBDLAWWJHR-UHFFFAOYSA-N 1 0 367.452 5.533 1 10 FKCFRO C[C@H]([NH2+]Cc1cc(-c2ccccc2)ccc1O)c1cccc2ccccc21 ZINC000045316690 208329600 /nfs/dbraw/zinc/32/96/00/208329600.db2.gz DUQXORYAFWHLHU-SFHVURJKSA-N 1 0 353.465 6.063 1 10 FKCFRO C[C@@H](Cc1ccccc1)[NH2+]CC=C1c2ccccc2CCc2ccccc21 ZINC000045358564 205121181 /nfs/dbraw/zinc/12/11/81/205121181.db2.gz WWLWTBLAXVQLFM-FQEVSTJZSA-N 1 0 353.509 5.438 1 10 FKCFRO C[C@H](Cc1ccccc1)[NH2+]CC=C1c2ccccc2CCc2ccccc21 ZINC000045358566 208331306 /nfs/dbraw/zinc/33/13/06/208331306.db2.gz WWLWTBLAXVQLFM-HXUWFJFHSA-N 1 0 353.509 5.438 1 10 FKCFRO Cc1c(C[NH+]2CCSCC2)cc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000053122836 205189650 /nfs/dbraw/zinc/18/96/50/205189650.db2.gz NBCCOHRERXORQE-UHFFFAOYSA-N 1 0 366.505 5.141 1 10 FKCFRO CNc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1OC(C)C ZINC000053276280 205191932 /nfs/dbraw/zinc/19/19/32/205191932.db2.gz BLQDBFSUOJKASP-UHFFFAOYSA-N 1 0 357.457 5.961 1 10 FKCFRO CC[n+]1cc(N(C)C)cc2ccc(/C=C/C=C/c3ccc(N(C)C)cc3)cc21 ZINC000084385744 205655217 /nfs/dbraw/zinc/65/52/17/205655217.db2.gz QZAVVMJLSCCQND-UHFFFAOYSA-N 1 0 372.536 5.006 1 10 FKCFRO COc1cccc2c1[C@@H](C)C[C@@H](C)[C@H]2c1ccc2c(c1O)[C@@H](C)[NH2+][C@H](C)C2 ZINC000095486318 291089237 /nfs/dbraw/zinc/08/92/37/291089237.db2.gz CTZXUBSXMKUSBO-WUUQAYSMSA-N 1 0 365.517 5.271 1 10 biogenic,in-vitro FKCFRO Oc1ccc2ccccc2c1[C@H]([NH2+]C1CCCCC1)c1ccc(Cl)cc1 ZINC000143620363 209380664 /nfs/dbraw/zinc/38/06/64/209380664.db2.gz DGUUZVKCEKLVKO-HSZRJFAPSA-N 1 0 365.904 6.211 1 10 FKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(F)c(F)c3)c2c1 ZINC000169306810 222558589 /nfs/dbraw/zinc/55/85/89/222558589.db2.gz YXNMHLINIKHHRM-UHFFFAOYSA-N 1 0 370.786 6.072 1 10 FKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(O)c(O)c3)c2c1 ZINC000169306811 206249291 /nfs/dbraw/zinc/24/92/91/206249291.db2.gz BWMSCUXQECKPDV-UHFFFAOYSA-N 1 0 366.804 5.205 1 10 FKCFRO CN1c2ccccc2S/C1=C\C=C\c1oc2ccc(Cl)cc2[n+]1C ZINC000169323894 222561204 /nfs/dbraw/zinc/56/12/04/222561204.db2.gz SDGDFDFVVUIZFP-UHFFFAOYSA-N 1 0 355.870 5.007 1 10 FKCFRO Cc1ccc2[o+]c(C=CC=C3Sc4ccc(Cl)cc4N3C)n(C)c2c1 ZINC000169323899 206251195 /nfs/dbraw/zinc/25/11/95/206251195.db2.gz QPLKKXUTXHPKKQ-UHFFFAOYSA-N 1 0 369.897 5.316 1 10 FKCFRO CN1c2cc(Cl)ccc2S/C1=C\C=C\c1sc2ccccc2[n+]1C ZINC000169323914 206250785 /nfs/dbraw/zinc/25/07/85/206250785.db2.gz FVOSXGKYBFVGPZ-UHFFFAOYSA-N 1 0 371.938 5.476 1 10 FKCFRO CCN1c2cc(F)ccc2S/C1=C\C=C\c1sc2ccccc2[n+]1C ZINC000169323920 206250184 /nfs/dbraw/zinc/25/01/84/206250184.db2.gz CXYSWMZUULDZRP-UHFFFAOYSA-N 1 0 369.510 5.352 1 10 FKCFRO COc1ccc(CCN(C)c2c3ccccc3[nH+]c3ccccc32)cc1OC ZINC000169341634 206252058 /nfs/dbraw/zinc/25/20/58/206252058.db2.gz DJYPDFFKNHMFEE-UHFFFAOYSA-N 1 0 372.468 5.084 1 10 FKCFRO CCN(CC)c1ccc(/C=C/c2ccc3ccc(OC)cc3[n+]2CC)cc1 ZINC000004167195 204124268 /nfs/dbraw/zinc/12/42/68/204124268.db2.gz ZINFUAVVCNJLBU-UHFFFAOYSA-N 1 0 361.509 5.172 3 10 FKCFRO