smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cc1ccc(Cl)cc1)N[C@@H]1[C@@H](c2ccc(N3CCOCC3)[nH+]c2)C[C@@H](O)[C@H]1O ZINC000072321842 291327192 /nfs/dbraw/zinc/32/71/92/291327192.db2.gz LXPNFTKBOVRRPJ-MCEIDBOGSA-N 1 2 431.920 1.508 10 0 IDAELO COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)N(Cc2[nH+]ccn2C)C(C)C)cc(OC)c1 ZINC000013596733 562996652 /nfs/dbraw/zinc/99/66/52/562996652.db2.gz SCOMTFWEUYWSJS-FQEVSTJZSA-N 1 2 443.548 1.565 10 0 IDAELO COC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH+]c[nH]2)N2C(=O)c3ccccc3C2=O)cc1 ZINC000012559072 522024871 /nfs/dbraw/zinc/02/48/71/522024871.db2.gz PRJLWESJQRVDPO-IBGZPJMESA-N 1 2 432.436 1.720 10 0 IDAELO COC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c[nH+]2)N2C(=O)c3ccccc3C2=O)cc1 ZINC000012559072 522024886 /nfs/dbraw/zinc/02/48/86/522024886.db2.gz PRJLWESJQRVDPO-IBGZPJMESA-N 1 2 432.436 1.720 10 0 IDAELO Cc1nc(CNC(=O)COc2ccc(N3CCN(c4cccc[nH+]4)CC3)nn2)sc1C ZINC000014882909 556454497 /nfs/dbraw/zinc/45/44/97/556454497.db2.gz SRURTSXIESGNMH-UHFFFAOYSA-N 1 2 439.545 1.967 10 0 IDAELO COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(Cc2[nH+]ccn2C)C(C)C)c(OC)c1 ZINC000036385670 563094467 /nfs/dbraw/zinc/09/44/67/563094467.db2.gz UKWJBVQCQBUAKJ-IBGZPJMESA-N 1 2 443.548 1.565 10 0 IDAELO COc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CCC(O)(c2ccccn2)CC1 ZINC000012448623 524451204 /nfs/dbraw/zinc/45/12/04/524451204.db2.gz IJIKANYLJWQKBM-LJQANCHMSA-N 1 2 438.528 1.291 10 0 IDAELO COc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CCC(O)(c2ccccn2)CC1 ZINC000012448623 524451219 /nfs/dbraw/zinc/45/12/19/524451219.db2.gz IJIKANYLJWQKBM-LJQANCHMSA-N 1 2 438.528 1.291 10 0 IDAELO COc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCC(O)(c2ccccn2)CC1 ZINC000012448622 524453114 /nfs/dbraw/zinc/45/31/14/524453114.db2.gz IJIKANYLJWQKBM-IBGZPJMESA-N 1 2 438.528 1.291 10 0 IDAELO COc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCC(O)(c2ccccn2)CC1 ZINC000012448622 524453120 /nfs/dbraw/zinc/45/31/20/524453120.db2.gz IJIKANYLJWQKBM-IBGZPJMESA-N 1 2 438.528 1.291 10 0 IDAELO COc1ccc(OC)c(CNc2nc(NCC[NH+]3CCOCC3)nc3c2cnn3C)c1 ZINC000021930323 524838824 /nfs/dbraw/zinc/83/88/24/524838824.db2.gz KVGKMOHDKDZIHF-UHFFFAOYSA-N 1 2 427.509 1.737 10 0 IDAELO COCCC(=O)N[C@H](C)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000014879619 556452848 /nfs/dbraw/zinc/45/28/48/556452848.db2.gz IVOYWWUTXBQTFL-CYBMUJFWSA-N 1 2 435.912 1.932 10 0 IDAELO COCCC(=O)N[C@H](C)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000014879619 556452849 /nfs/dbraw/zinc/45/28/49/556452849.db2.gz IVOYWWUTXBQTFL-CYBMUJFWSA-N 1 2 435.912 1.932 10 0 IDAELO COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](CC(=O)N3CCCCC3)CC2)cc1 ZINC000023335475 568737938 /nfs/dbraw/zinc/73/79/38/568737938.db2.gz FBABSYGZVLVHGB-UHFFFAOYSA-N 1 2 435.532 1.934 10 0 IDAELO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCc2nc3ccccc3n2C)cc1C ZINC000011935567 524034820 /nfs/dbraw/zinc/03/48/20/524034820.db2.gz OSZWDJJEDRZUAE-HXUWFJFHSA-N 1 2 435.528 1.897 10 0 IDAELO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCc2nc3ccccc3n2C)cc1C ZINC000011935567 524034824 /nfs/dbraw/zinc/03/48/24/524034824.db2.gz OSZWDJJEDRZUAE-HXUWFJFHSA-N 1 2 435.528 1.897 10 0 IDAELO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccccc3)C[N@@H+]21)Nc1ccccc1 ZINC000015708081 560096520 /nfs/dbraw/zinc/09/65/20/560096520.db2.gz ZZECOPVCMARLKI-NSHGMRRFSA-N 1 2 442.541 1.325 10 0 biogenic IDAELO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccccc3)C[N@H+]21)Nc1ccccc1 ZINC000015708081 560096521 /nfs/dbraw/zinc/09/65/21/560096521.db2.gz ZZECOPVCMARLKI-NSHGMRRFSA-N 1 2 442.541 1.325 10 0 biogenic IDAELO O=C(N[C@@H]1[C@@H](c2ccc(N3CCOCC3)[nH+]c2)C[C@@H](O)[C@H]1O)c1nc2ccccc2s1 ZINC000077261853 291327721 /nfs/dbraw/zinc/32/77/21/291327721.db2.gz IHVSEQBCTMKTDW-BGRCLHOASA-N 1 2 440.525 1.536 10 0 biogenic IDAELO COC(=O)C[C@@H]([NH2+]C1CCN(c2ccc(CC(=O)N3CCCC3)cc2)CC1)C(=O)OC ZINC000020992087 523276171 /nfs/dbraw/zinc/27/61/71/523276171.db2.gz DXFPNQIBXKLEET-HXUWFJFHSA-N 1 2 431.533 1.515 10 0 IDAELO CC[C@@H]1Sc2ccc(S(=O)(=O)CCC(=O)N3CC[NH+](CC)CC3)cc2NC1=O ZINC000020923093 523608163 /nfs/dbraw/zinc/60/81/63/523608163.db2.gz TYSURECSDBLLOO-INIZCTEOSA-N 1 2 425.576 1.837 10 0 IDAELO CC[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1c2cc(C)nn2CCC1=O ZINC000035374328 521818506 /nfs/dbraw/zinc/81/85/06/521818506.db2.gz RJCMYGSIQXKECG-SFHVURJKSA-N 1 2 439.516 1.780 10 0 IDAELO COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)N(C)C)ccc2N2CC[NH2+]CC2)c1 ZINC000033033235 568615063 /nfs/dbraw/zinc/61/50/63/568615063.db2.gz NIAPHTMJHLTUIZ-UHFFFAOYSA-N 1 2 448.545 1.616 10 0 IDAELO COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)cc1 ZINC000020664928 525066826 /nfs/dbraw/zinc/06/68/26/525066826.db2.gz LEGLZNYIBMCYTE-UHFFFAOYSA-N 1 2 433.530 1.236 10 0 IDAELO CCC(=O)N1CC[C@@](CC)([NH+]2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)C1 ZINC000065292019 569263719 /nfs/dbraw/zinc/26/37/19/569263719.db2.gz FMYRLQDVYAQCOI-LJQANCHMSA-N 1 2 437.591 1.789 10 0 IDAELO COC(=O)c1ccc(CNC(=O)[C@@H](Cc2c[nH+]c[nH]2)N2C(=O)c3ccccc3C2=O)cc1 ZINC000012559070 522024152 /nfs/dbraw/zinc/02/41/52/522024152.db2.gz PRJLWESJQRVDPO-LJQANCHMSA-N 1 2 432.436 1.720 10 0 IDAELO COC(=O)c1ccc(CNC(=O)[C@@H](Cc2c[nH]c[nH+]2)N2C(=O)c3ccccc3C2=O)cc1 ZINC000012559070 522024160 /nfs/dbraw/zinc/02/41/60/522024160.db2.gz PRJLWESJQRVDPO-LJQANCHMSA-N 1 2 432.436 1.720 10 0 IDAELO Cc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(CC(=O)Nc3ccccc3F)CC2)cc1 ZINC000019831566 556926767 /nfs/dbraw/zinc/92/67/67/556926767.db2.gz ORTYRYXIWJSPSY-UHFFFAOYSA-N 1 2 441.507 1.445 10 0 IDAELO CCC(=O)N1CC[C@](CC)([NH+]2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)C1 ZINC000065292020 569263751 /nfs/dbraw/zinc/26/37/51/569263751.db2.gz FMYRLQDVYAQCOI-IBGZPJMESA-N 1 2 437.591 1.789 10 0 IDAELO CC[C@H]1Sc2ccc(S(=O)(=O)CCC(=O)N3CC[NH+](CC)CC3)cc2NC1=O ZINC000020923099 523421257 /nfs/dbraw/zinc/42/12/57/523421257.db2.gz TYSURECSDBLLOO-MRXNPFEDSA-N 1 2 425.576 1.837 10 0 IDAELO CC[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1c2cc(C)nn2CCC1=O ZINC000035374330 523761024 /nfs/dbraw/zinc/76/10/24/523761024.db2.gz RJCMYGSIQXKECG-GOSISDBHSA-N 1 2 439.516 1.780 10 0 IDAELO COCCC(=O)N[C@@H](C)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000014879618 556452837 /nfs/dbraw/zinc/45/28/37/556452837.db2.gz IVOYWWUTXBQTFL-ZDUSSCGKSA-N 1 2 435.912 1.932 10 0 IDAELO COCCC(=O)N[C@@H](C)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000014879618 556452839 /nfs/dbraw/zinc/45/28/39/556452839.db2.gz IVOYWWUTXBQTFL-ZDUSSCGKSA-N 1 2 435.912 1.932 10 0 IDAELO Cn1c2ccc(S(=O)(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)cc2oc1=O ZINC000002364174 132253065 /nfs/dbraw/zinc/25/30/65/132253065.db2.gz ANPXRAUEWVYGNH-UHFFFAOYSA-N 1 2 448.520 1.761 10 0 IDAELO COc1cc(CN2CCNC(=O)[C@H]2CC(=O)N(Cc2[nH+]ccn2C)C(C)C)cc(OC)c1 ZINC000013596735 562996675 /nfs/dbraw/zinc/99/66/75/562996675.db2.gz SCOMTFWEUYWSJS-HXUWFJFHSA-N 1 2 443.548 1.565 10 0 IDAELO COC(=O)C[C@H]([NH2+]C1CCN(c2ccc(CC(=O)N3CCCC3)cc2)CC1)C(=O)OC ZINC000020992091 523338602 /nfs/dbraw/zinc/33/86/02/523338602.db2.gz DXFPNQIBXKLEET-FQEVSTJZSA-N 1 2 431.533 1.515 10 0 IDAELO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCCc2nc(C)cc(C)n2)cc1C ZINC000011817452 556658487 /nfs/dbraw/zinc/65/84/87/556658487.db2.gz WJJWRXMJYMAKBI-IBGZPJMESA-N 1 2 425.533 1.460 10 0 IDAELO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCCc2nc(C)cc(C)n2)cc1C ZINC000011817452 556658489 /nfs/dbraw/zinc/65/84/89/556658489.db2.gz WJJWRXMJYMAKBI-IBGZPJMESA-N 1 2 425.533 1.460 10 0 IDAELO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCCc2nc(C)cc(C)n2)cc1C ZINC000011817453 556658542 /nfs/dbraw/zinc/65/85/42/556658542.db2.gz WJJWRXMJYMAKBI-LJQANCHMSA-N 1 2 425.533 1.460 10 0 IDAELO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCCc2nc(C)cc(C)n2)cc1C ZINC000011817453 556658544 /nfs/dbraw/zinc/65/85/44/556658544.db2.gz WJJWRXMJYMAKBI-LJQANCHMSA-N 1 2 425.533 1.460 10 0 IDAELO Cc1oc(-c2n[nH]cc2C(=O)N2CCCC2)cc1S(=O)(=O)N1CC[NH+](C(C)C)CC1 ZINC000097096147 556984299 /nfs/dbraw/zinc/98/42/99/556984299.db2.gz VDDDFKKTAHPYCA-UHFFFAOYSA-N 1 2 435.550 1.929 10 0 IDAELO COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(c4cccc[nH+]4)CC3)nc(C)n12 ZINC000009971766 132333382 /nfs/dbraw/zinc/33/33/82/132333382.db2.gz OLUTVWRTMTWUSL-UHFFFAOYSA-N 1 2 432.484 1.710 10 0 IDAELO CC[C@H]1CN(S(=O)(=O)c2c(C)noc2C)CC[C@H]1CC(=O)NCC[NH+]1CCOCC1 ZINC000020503979 523299597 /nfs/dbraw/zinc/29/95/97/523299597.db2.gz GEXFTMKEDVPOPM-ROUUACIJSA-N 1 2 442.582 1.167 10 0 IDAELO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CCN(C2CCCC2)C(=O)C1 ZINC000011814828 556357902 /nfs/dbraw/zinc/35/79/02/556357902.db2.gz MPCFVPOSCGQQPW-HXUWFJFHSA-N 1 2 442.560 1.389 10 0 IDAELO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CCN(C2CCCC2)C(=O)C1 ZINC000011814828 556357905 /nfs/dbraw/zinc/35/79/05/556357905.db2.gz MPCFVPOSCGQQPW-HXUWFJFHSA-N 1 2 442.560 1.389 10 0 IDAELO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCN(C2CCCC2)C(=O)C1 ZINC000011814827 556357965 /nfs/dbraw/zinc/35/79/65/556357965.db2.gz MPCFVPOSCGQQPW-FQEVSTJZSA-N 1 2 442.560 1.389 10 0 IDAELO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCN(C2CCCC2)C(=O)C1 ZINC000011814827 556357966 /nfs/dbraw/zinc/35/79/66/556357966.db2.gz MPCFVPOSCGQQPW-FQEVSTJZSA-N 1 2 442.560 1.389 10 0 IDAELO COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(Cc2[nH+]ccn2C)C(C)C)c(OC)c1 ZINC000011664377 562978993 /nfs/dbraw/zinc/97/89/93/562978993.db2.gz UKWJBVQCQBUAKJ-LJQANCHMSA-N 1 2 443.548 1.565 10 0 IDAELO CC(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](CCCCO)CC2)cc1F ZINC000095461890 569369978 /nfs/dbraw/zinc/36/99/78/569369978.db2.gz NTULZCAFAZKRBW-UHFFFAOYSA-N 1 2 437.559 1.055 10 0 IDAELO Cc1[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000018825337 581091594 /nfs/dbraw/zinc/09/15/94/581091594.db2.gz CTNPALGJUAXMMC-VHWUNXFSSA-N 1 2 442.491 1.686 10 0 IDAELO