smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1CCC[C@]2(CC[N@@H+](C3CCN(c4ccc(OC)cc4)CC3)C2)C1 ZINC000012305948 204393191 /nfs/dbraw/zinc/39/31/91/204393191.db2.gz ZRKBAWRFZBWEOF-QHCPKHFHSA-N 1 0 387.568 3.098 1 10 GGCFRO C[NH+](C)CCNC(=O)c1cccc2nc3ccc4cc([N+](=O)[O-])ccc4c3nc21 ZINC000027763572 204861164 /nfs/dbraw/zinc/86/11/64/204861164.db2.gz UEECOUIRCPZQEB-UHFFFAOYSA-N 1 0 389.415 3.136 1 10 GGCFRO CCCn1cc2c3c1cccc3[C@H]1C[C@H](C(=O)O[C@@H](C)[C@@H](C)O)C[N@H+](C)[C@@H]1C2 ZINC000040374072 205062710 /nfs/dbraw/zinc/06/27/10/205062710.db2.gz POHMGMFALGPTQS-MHVGAEQCSA-N 1 0 384.520 3.324 1 10 GGCFRO CC(=O)NCc1ccc2c(c1)[C@H]([NH+]1CCN(C)CC1)Cc1ccccc1S2 ZINC000064527404 222072635 /nfs/dbraw/zinc/07/26/35/222072635.db2.gz YBCFDDCJLZVHPZ-HXUWFJFHSA-N 1 0 381.545 3.319 1 10 GGCFRO [NH3+]C[C@@H]1O[C@H](c2ccc(I)cc2)Cc2c(O)c(O)ccc21 ZINC000013823799 207000647 /nfs/dbraw/zinc/00/06/47/207000647.db2.gz IFTXVACPDRUAPN-GJZGRUSLSA-N 1 0 397.212 3.016 1 10 GGCFRO Oc1ccc([C@@H]2C[NH2+]CCc3c(Cl)c(O)c(O)cc32)cc1Br ZINC000027107177 207322006 /nfs/dbraw/zinc/32/20/06/207322006.db2.gz RIOGXIDBSNULHA-NSHDSACASA-N 1 0 384.657 3.497 1 10 GGCFRO COC1CCC(C(=O)N[C@@H]2C[C@@H]3c4cccc5c4c(cn5C)C[C@H]3[N@H+](C)C2)CC1 ZINC000027725887 207330130 /nfs/dbraw/zinc/33/01/30/207330130.db2.gz GCDWKQCGUPMGBR-SZHHJSSISA-N 1 0 395.547 3.212 1 10 GGCFRO C[NH+](C)CCNC(=O)c1cccc2nc3ccc4c(cccc4[N+](=O)[O-])c3nc21 ZINC000027851526 207331300 /nfs/dbraw/zinc/33/13/00/207331300.db2.gz CHQHTDSEZJZYED-UHFFFAOYSA-N 1 0 389.415 3.136 1 10 GGCFRO CN(C)c1cccc2c1ccc1nc3cccc(C(=O)NCC[NH+](C)C)c3nc12 ZINC000027846559 207331473 /nfs/dbraw/zinc/33/14/73/207331473.db2.gz DOARFNKQLWLGLK-UHFFFAOYSA-N 1 0 387.487 3.294 1 10 GGCFRO CSc1ccc2c(c1)C(=O)c1c-2n(CCC[NH3+])c(=O)c2cc([N+](=O)[O-])ccc12 ZINC000028711241 207346798 /nfs/dbraw/zinc/34/67/98/207346798.db2.gz CTAUUJOVIXYUKH-UHFFFAOYSA-N 1 0 395.440 3.192 1 10 GGCFRO Nc1ccc(C(=O)Nc2cc(C[NH+]3CCCC3)c([O-])c(C[NH+]3CCCC3)c2)cc1 ZINC000028766189 207348390 /nfs/dbraw/zinc/34/83/90/207348390.db2.gz VDYHKXKEZZAQCE-UHFFFAOYSA-N 1 0 394.519 3.418 1 10 GGCFRO CCCn1cc2c3c1cccc3[C@H]1C[C@@H](C(=O)O[C@@H](C)[C@@H](C)O)C[N@H+](C)[C@@H]1C2 ZINC000029488391 207362854 /nfs/dbraw/zinc/36/28/54/207362854.db2.gz POHMGMFALGPTQS-UNYZBHEASA-N 1 0 384.520 3.324 1 10 GGCFRO CCCC[NH+]1CCN(c2ccc(-c3nc4c(cccc4C(N)=O)[nH]3)cc2)CC1 ZINC000063540137 136156507 /nfs/dbraw/zinc/15/65/07/136156507.db2.gz YIAQLLSRXBLMGX-UHFFFAOYSA-N 1 0 377.492 3.251 1 10 GGCFRO C[NH+](C)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2c2nc3ccccc3nc12 ZINC000013586911 210071517 /nfs/dbraw/zinc/07/15/17/210071517.db2.gz JJWHJJNQCXMRDB-UHFFFAOYSA-N 1 0 389.415 3.136 1 10 GGCFRO C[NH+](C)CCNc1ccc(Cl)c2c1C(=O)c1c(O)ccc(Cl)c1C2=O ZINC000029406096 210546053 /nfs/dbraw/zinc/54/60/53/210546053.db2.gz RCRAWLNFISUQAF-UHFFFAOYSA-N 1 0 379.243 3.448 1 10 GGCFRO C[NH+](C)CCNc1ccc(O)c2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O ZINC000029406232 210546020 /nfs/dbraw/zinc/54/60/20/210546020.db2.gz PLLMHOCPHOQRBD-UHFFFAOYSA-N 1 0 379.243 3.448 1 10 GGCFRO C[NH+]1CCN(c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)CC1 ZINC000058590812 136155533 /nfs/dbraw/zinc/15/55/33/136155533.db2.gz VAEXXTRBLCNPTN-UHFFFAOYSA-N 1 0 381.501 3.392 1 10 GGCFRO CNS(=O)(=O)c1ccc(Nc2c3ccc(N)cc3[nH+]c3cc(N)ccc32)cc1 ZINC000013601077 221276831 /nfs/dbraw/zinc/27/68/31/221276831.db2.gz AVPYNABDMYYIMV-UHFFFAOYSA-N 1 0 393.472 3.204 1 10 GGCFRO [NH3+]Cc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1O ZINC000013864355 221292757 /nfs/dbraw/zinc/29/27/57/221292757.db2.gz JRWXLHXRZVQFTJ-UHFFFAOYSA-N 1 0 399.468 3.240 1 10 GGCFRO c1cn(Cc2cccc3nonc32)c2cc(-c3cnn(C4CC[NH2+]CC4)c3)cnc12 ZINC000043019314 581092081 /nfs/dbraw/zinc/09/20/81/581092081.db2.gz HCAPOHVIWWCHEQ-UHFFFAOYSA-N 1 0 399.458 3.409 1 10 GGCFRO COc1ccc2c(c1OC)C[N+]1(C)CCc3cc(OC)c(OC)c(O)c3[C@@H]1C2 ZINC000013383096 717107744 /nfs/dbraw/zinc/10/77/44/717107744.db2.gz DAXMITCMDCXYBO-GZWBLTSWSA-O 1 0 386.468 3.227 1 10 GGCFRO CCOC(=O)Nc1cc2c(c(N)[nH+]1)N=C(CN(C)c1ccc(OC)cc1)[C@@H](C)N2 ZINC000026954952 204851669 /nfs/dbraw/zinc/85/16/69/204851669.db2.gz FIFBPQMPYUTVAO-GFCCVEGCSA-N 1 0 398.467 3.264 1 10 GGCFRO COc1cccc2c1ccc1nc3cccc(C(=O)N[C@@H]4CC[N@H+](C)C4)c3nc12 ZINC000027857054 207331256 /nfs/dbraw/zinc/33/12/56/207331256.db2.gz MILBGUOQLBJHGQ-CQSZACIVSA-N 1 0 386.455 3.379 1 10 GGCFRO C[NH+](C)CCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1ccccc1-2 ZINC000028572380 207345010 /nfs/dbraw/zinc/34/50/10/207345010.db2.gz YCDQHUBKHGAHLN-UHFFFAOYSA-N 1 0 377.400 3.073 1 10 GGCFRO O=C1c2onc(-c3cc[n+](Cc4ccccc4)cc3)c2C(=O)c2c(O)cccc21 ZINC000084714045 208099220 /nfs/dbraw/zinc/09/92/20/208099220.db2.gz POOHSFBEZNVYMI-UHFFFAOYSA-O 1 0 383.383 3.158 1 10 GGCFRO CC(C)c1cc(C(=O)N2Cc3ccc(N4CC[NH+](C)CC4)cc3C2)c(O)cc1O ZINC000058574727 535359580 /nfs/dbraw/zinc/35/95/80/535359580.db2.gz YYVAXCVMFDJHBF-UHFFFAOYSA-N 1 0 395.503 3.129 1 10 GGCFRO CCc1ccc2c(c1)C(=O)c1c-2n(CCC[NH3+])c(=O)c2cc(OC)c(OC)cc12 ZINC000028711302 210532113 /nfs/dbraw/zinc/53/21/13/210532113.db2.gz PVTVRCCXOBITKD-UHFFFAOYSA-N 1 0 392.455 3.141 1 10 GGCFRO Cn1c(-c2ccc(F)c(N=[N+](N)N)c2)ccc1-c1ccc(F)c(NC(=N)N)c1 ZINC000028469039 221677623 /nfs/dbraw/zinc/67/76/23/221677623.db2.gz HSCSFMPVWPZNRA-UHFFFAOYSA-N 1 0 385.402 3.187 1 10 GGCFRO Oc1ccc2c(c1)O[C@@H](C[NH+]1CCN(c3ccc(OCCF)cc3)CC1)CC2 ZINC000103268395 136191026 /nfs/dbraw/zinc/19/10/26/136191026.db2.gz WYXKJCLEMKQLEU-OAQYLSRUSA-N 1 0 386.467 3.256 1 10 GGCFRO O=c1cc(C[NH2+]Cc2cccc(Br)c2)oc2ccc(O)c(O)c12 ZINC000071341369 222183385 /nfs/dbraw/zinc/18/33/85/222183385.db2.gz WLWBQGOWQILXDT-UHFFFAOYSA-N 1 0 376.206 3.257 1 10 GGCFRO COc1cccc2c1C(=O)c1c(-c3cc[n+](Cc4ccccc4)cc3)noc1C2=O ZINC000084687946 222319307 /nfs/dbraw/zinc/31/93/07/222319307.db2.gz RAGCPQNOBRPBSS-UHFFFAOYSA-N 1 0 397.410 3.461 1 10 GGCFRO