smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C[C@H]1C[N@H+]2CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1C(=COC)C(=O)OC ZINC000070455506 291066437 /nfs/dbraw/zinc/06/64/37/291066437.db2.gz GBINGYSQMQXAHU-AZQGJTAVSA-N 1 1 365.453 3.378 1 30 biogenic,in-vitro FGEFMO C=C[C@H]1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1C(=COC)C(=O)OC ZINC000070455506 291066441 /nfs/dbraw/zinc/06/64/41/291066441.db2.gz GBINGYSQMQXAHU-AZQGJTAVSA-N 1 1 365.453 3.378 1 30 biogenic,in-vitro FGEFMO Cn1cccc1C(=O)N1CCC[C@@]2(CC[N@@H+](Cc3ccc(C#N)cc3)C2)C1 ZINC000003956169 204116351 /nfs/dbraw/zinc/11/63/51/204116351.db2.gz BJGMHUNDRFAFTI-QFIPXVFZSA-N 1 1 362.477 3.025 1 30 FGEFMO Cc1ccnc2c1C(=NNC(N)=[NH2+])C[C@@H](c1c(Cl)cccc1Cl)C2 ZINC000013474708 207463815 /nfs/dbraw/zinc/46/38/15/207463815.db2.gz XYFMPZJEELAGIL-SEMHABDUSA-N 1 1 362.264 3.404 1 30 FGEFMO Cc1ccnc2c1C(=NNC(N)=[NH2+])C[C@@H](c1ccc(Cl)cc1Cl)C2 ZINC000013474704 211036531 /nfs/dbraw/zinc/03/65/31/211036531.db2.gz ZDKBVPUVPXHFJQ-KLRIFPEDSA-N 1 1 362.264 3.404 1 30 FGEFMO CCC[N@@H+](C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1)C(C)C ZINC000043013725 211785256 /nfs/dbraw/zinc/78/52/56/211785256.db2.gz XYMHKSJVWXJZNC-BPHPCYGNSA-N 1 1 353.850 3.226 1 30 FGEFMO N#Cc1cccc2c(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)cnn21 ZINC000052617467 136124584 /nfs/dbraw/zinc/12/45/84/136124584.db2.gz STIRDGXSGQTCAJ-UHFFFAOYSA-N 1 1 351.841 3.182 1 30 FGEFMO C[C@]1(C(=[NH2+])Nc2ccc(C#N)c(C(F)(F)F)c2)C=C(C(F)(F)F)NN1 ZINC000028821052 211499051 /nfs/dbraw/zinc/49/90/51/211499051.db2.gz RQTMVBSXSFBGOO-GFCCVEGCSA-N 1 1 363.265 3.236 1 30 FGEFMO Cc1ccnc2c1C(=NNC(N)=[NH2+])C[C@@H](c1cc(Cl)ccc1Cl)C2 ZINC000013474706 211036004 /nfs/dbraw/zinc/03/60/04/211036004.db2.gz KZFQEBBSZPJRLL-KLRIFPEDSA-N 1 1 362.264 3.404 1 30 FGEFMO C=C1c2ccc3c(c2C[C@@]12c1cc(O)c(OC)cc1CC[N@@H+]2C)OCO3 ZINC000014616089 291066212 /nfs/dbraw/zinc/06/62/12/291066212.db2.gz JOCZITYCUXJNFR-NRFANRHFSA-N 1 1 351.402 3.082 1 30 biogenic,in-vitro FGEFMO C=C1c2ccc3c(c2C[C@@]12c1cc(O)c(OC)cc1CC[N@H+]2C)OCO3 ZINC000014616089 291066213 /nfs/dbraw/zinc/06/62/13/291066213.db2.gz JOCZITYCUXJNFR-NRFANRHFSA-N 1 1 351.402 3.082 1 30 biogenic,in-vitro FGEFMO C=CC[N@@H+]1CC[C@]23CC(=O)CC[C@@]2(OCC)[C@H]1Cc1cccc(OC)c13 ZINC000028224762 210163359 /nfs/dbraw/zinc/16/33/59/210163359.db2.gz ZGOGDOMNDGHROQ-CEMLEFRQSA-N 1 1 355.478 3.278 1 30 FGEFMO C#Cc1cccc2c(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)cnn21 ZINC000013438650 533348935 /nfs/dbraw/zinc/34/89/35/533348935.db2.gz NVYMBZSBOQRSFH-UHFFFAOYSA-N 1 1 350.853 3.291 1 30 FGEFMO COc1cc(C#N)c(NC(=O)C[N@H+]2CC[C@]3(C)C[C@H]2CC3(C)C)cc1OC ZINC000004502037 263333687 /nfs/dbraw/zinc/33/36/87/263333687.db2.gz RBWMZUFQHUIPAR-QVKFZJNVSA-N 1 1 371.481 3.415 2 30 FGEFMO C=C1c2ccc3c(c2C[C@@]12c1cc(OC)c(OC)cc1CC[N@@H+]2C)OCO3 ZINC000014616087 291066192 /nfs/dbraw/zinc/06/61/92/291066192.db2.gz JRHBRSNGMLYULO-QFIPXVFZSA-N 1 1 365.429 3.385 1 30 biogenic,in-vitro FGEFMO C=C1c2ccc3c(c2C[C@@]12c1cc(OC)c(OC)cc1CC[N@H+]2C)OCO3 ZINC000014616087 291066194 /nfs/dbraw/zinc/06/61/94/291066194.db2.gz JRHBRSNGMLYULO-QFIPXVFZSA-N 1 1 365.429 3.385 1 30 biogenic,in-vitro FGEFMO C[C@@]1(C(=[NH2+])Nc2ccc(C#N)c(C(F)(F)F)c2)C=C(C(F)(F)F)NN1 ZINC000028821050 220585414 /nfs/dbraw/zinc/58/54/14/220585414.db2.gz RQTMVBSXSFBGOO-LBPRGKRZSA-N 1 1 363.265 3.236 1 30 FGEFMO CC[N@H+]1CCC[C@@H](n2c(C)c(C)nc2-c2cccc(/C=C/C(=O)NO)c2)C1 ZINC000049112652 205170026 /nfs/dbraw/zinc/17/00/26/205170026.db2.gz BMVUXKYOODZALF-GNISGLHKSA-N 1 1 368.481 3.342 1 30 FGEFMO COc1cc([C@H]2CC(=NO)C[C@H](c3ccc(O)c(OC)c3)[NH+]2C)ccc1O ZINC000095558455 209080977 /nfs/dbraw/zinc/08/09/77/209080977.db2.gz ZAJAHHBFJVMXQI-HZPDHXFCSA-N 1 1 372.421 3.453 1 30 FGEFMO O=C(NO)c1ccc(-c2ccc(C[N@H+]3CCc4ccccc4C3)cn2)s1 ZINC000040764297 208267931 /nfs/dbraw/zinc/26/79/31/208267931.db2.gz SLUPFGOMEYGYGB-UHFFFAOYSA-N 1 1 365.458 3.487 1 30 FGEFMO C[N@H+](CCN)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 ZINC000103245785 222327428 /nfs/dbraw/zinc/32/74/28/222327428.db2.gz VUDSQMZJZDGKQN-OAQYLSRUSA-N 1 1 353.441 3.142 1 30 FGEFMO CCc1[nH+]c(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1 ZINC000095589199 210085349 /nfs/dbraw/zinc/08/53/49/210085349.db2.gz KEPLBUUTAQCZOE-AWEZNQCLSA-N 1 1 373.460 3.429 1 30 in-vitro FGEFMO COc1cc(OC)c(OC)cc1C=NNc1cc(C)[nH+]c2ccccc12 ZINC000048308904 211870192 /nfs/dbraw/zinc/87/01/92/211870192.db2.gz KTIYIIDGQIKFBC-MTJSOVHGSA-N 1 1 351.406 3.437 1 30 FGEFMO CCCCCOc1ccc(Br)cc1C(C)=NNC1=[NH+]CCN1 ZINC000013152341 520250977 /nfs/dbraw/zinc/25/09/77/520250977.db2.gz GORYSNULXHXGCZ-NDENLUEZSA-N 1 1 367.291 3.291 1 30 FGEFMO C=CCN1CCN([C@H](c2ccccc2)c2ccc(C(=O)NCC)cc2)CC1 ZINC000028760654 210166704 /nfs/dbraw/zinc/16/67/04/210166704.db2.gz WEKIARYZTLDJGI-JOCHJYFZSA-N 1 1 363.505 3.329 1 30 FGEFMO CC(C)(C[NH3+])c1nc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)[nH]1 ZINC000040918549 581092764 /nfs/dbraw/zinc/09/27/64/581092764.db2.gz LDEBZDNGSPAYOQ-YZSQISJMSA-N 1 1 361.449 3.500 1 30 FGEFMO Cc1ccnc2c1C(=NNC(N)=[NH2+])C[C@@H](c1cccc(Cl)c1Cl)C2 ZINC000013474702 220070103 /nfs/dbraw/zinc/07/01/03/220070103.db2.gz CLYURFQWTBFTGL-SEMHABDUSA-N 1 1 362.264 3.404 1 30 FGEFMO Cc1ccnc2c1C(=NNC(N)=[NH2+])C[C@@H](c1cc(Cl)sc1Cl)C2 ZINC000013474727 220070039 /nfs/dbraw/zinc/07/00/39/220070039.db2.gz OVLZDIIQANTFTO-ZKJCPEAXSA-N 1 1 368.293 3.466 1 30 FGEFMO C=CC[N@H+](C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O ZINC000013738800 220091750 /nfs/dbraw/zinc/09/17/50/220091750.db2.gz ZLXLRGIPBJBSAL-IBGZPJMESA-N 1 1 354.494 3.247 1 30 FGEFMO Cc1ccnc2c1C(=NNC(N)=[NH2+])C[C@H](c1cccc(Cl)c1Cl)C2 ZINC000013474701 220069665 /nfs/dbraw/zinc/06/96/65/220069665.db2.gz CLYURFQWTBFTGL-CZRIZNNFSA-N 1 1 362.264 3.404 1 30 FGEFMO Cc1ccnc2c1C(=NNC(N)=[NH2+])C[C@H](c1cc(Cl)sc1Cl)C2 ZINC000013474726 220069898 /nfs/dbraw/zinc/06/98/98/220069898.db2.gz OVLZDIIQANTFTO-SMJKKVTBSA-N 1 1 368.293 3.466 1 30 FGEFMO Cc1ccnc2c1C(=NNC(N)=[NH2+])C[C@H](c1sc(Cl)cc1Cl)C2 ZINC000013474720 220069298 /nfs/dbraw/zinc/06/92/98/220069298.db2.gz NVSPQWQLZDPWEP-SMJKKVTBSA-N 1 1 368.293 3.466 1 30 FGEFMO