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@@H]1[C@H](C)Nc2nc(NC(=O)c3ccc[n+](C)c3)[nH]c(=O)c2N1C(=O)c1ccc[n+](C)c1 ZINC000000719486 132229820 /nfs/dbraw/zinc/22/98/20/132229820.db2.gz DBUKPVKCXJMBPN-UONOGXRCSA-P 2 0 435.488 0.933 50 0 ICAARP C[C@H]1Nc2nc(NC(=O)c3ccc[n+](C)c3)[nH]c(=O)c2N(C(=O)c2ccc[n+](C)c2)[C@@H]1C ZINC000000719487 132229853 /nfs/dbraw/zinc/22/98/53/132229853.db2.gz DBUKPVKCXJMBPN-ZIAGYGMSSA-P 2 0 435.488 0.933 50 0 ICAARP C[C@@H]1Nc2nc(NC(=O)c3ccc[n+](C)c3)[nH]c(=O)c2N(C(=O)c2ccc[n+](C)c2)[C@H]1C ZINC000000719488 132229822 /nfs/dbraw/zinc/22/98/22/132229822.db2.gz DBUKPVKCXJMBPN-KBPBESRZSA-P 2 0 435.488 0.933 50 0 ICAARP C[C@H]1Nc2nc(NC(=O)c3ccc[n+](C)c3)[nH]c(=O)c2N(C(=O)c2ccc[n+](C)c2)[C@H]1C ZINC000000719489 132229816 /nfs/dbraw/zinc/22/98/16/132229816.db2.gz DBUKPVKCXJMBPN-KGLIPLIRSA-P 2 0 435.488 0.933 50 0 ICAARP O=c1c2ccccc2n(C[C@H](O)C[NH+]2CCCCC2)c(=O)n1C[C@H](O)C[NH+]1CCCCC1 ZINC000001283146 568776825 /nfs/dbraw/zinc/77/68/25/568776825.db2.gz MPZYJOFPYJMYMD-WOJBJXKFSA-N 2 0 444.576 0.857 50 0 ICAARP O=c1c2ccccc2n(C[C@H](O)C[NH+]2CCCCC2)c(=O)n1C[C@@H](O)C[NH+]1CCCCC1 ZINC000009286854 569519233 /nfs/dbraw/zinc/51/92/33/569519233.db2.gz MPZYJOFPYJMYMD-UXHICEINSA-N 2 0 444.576 0.857 50 0 ICAARP O=c1c2ccccc2n(C[C@@H](O)C[NH+]2CCCCC2)c(=O)n1C[C@@H](O)C[NH+]1CCCCC1 ZINC000009286856 569519249 /nfs/dbraw/zinc/51/92/49/569519249.db2.gz MPZYJOFPYJMYMD-PMACEKPBSA-N 2 0 444.576 0.857 50 0 ICAARP COC(=O)C1CC[NH+](C[C@@H](O)COc2cccc(C[NH2+]CCN3CCOC3=O)c2)CC1 ZINC000012385389 522917562 /nfs/dbraw/zinc/91/75/62/522917562.db2.gz BYSGBGPXBFOOFK-LJQANCHMSA-N 2 0 435.521 0.853 50 0 ICAARP COC(=O)C1CC[NH+](C[C@H](O)COc2cccc(C[NH2+]CCN3CCOC3=O)c2)CC1 ZINC000012385390 522917137 /nfs/dbraw/zinc/91/71/37/522917137.db2.gz BYSGBGPXBFOOFK-IBGZPJMESA-N 2 0 435.521 0.853 50 0 ICAARP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]CCN3CCOC3=O)cc2)CC1 ZINC000012459098 522916808 /nfs/dbraw/zinc/91/68/08/522916808.db2.gz VODSOOVXXQYFQF-LJQANCHMSA-N 2 0 435.521 0.853 50 0 ICAARP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]CCN3CCOC3=O)cc2)CC1 ZINC000012459099 522914327 /nfs/dbraw/zinc/91/43/27/522914327.db2.gz VODSOOVXXQYFQF-IBGZPJMESA-N 2 0 435.521 0.853 50 0 ICAARP CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCC2)cc1 ZINC000015862658 521190281 /nfs/dbraw/zinc/19/02/81/521190281.db2.gz XSTVDXYLVRSYPN-UHFFFAOYSA-N 2 0 438.594 0.994 50 0 ICAARP CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000015862686 568849092 /nfs/dbraw/zinc/84/90/92/568849092.db2.gz XNHRFHKDWHTKHV-GOSISDBHSA-N 2 0 438.594 0.992 50 0 ICAARP CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000015862687 568849068 /nfs/dbraw/zinc/84/90/68/568849068.db2.gz XNHRFHKDWHTKHV-SFHVURJKSA-N 2 0 438.594 0.992 50 0 ICAARP O=c1c2ccccc2n(C[C@@H](O)C[NH+]2CCCCC2)c(=O)n1C[C@H](O)C[NH+]1CCCCC1 ZINC000017206457 557038534 /nfs/dbraw/zinc/03/85/34/557038534.db2.gz MPZYJOFPYJMYMD-VQTJNVASSA-N 2 0 444.576 0.857 50 0 ICAARP OCC[NH+]1CCN(Cn2c3ccccc3n(CN3CC[NH+](CCO)CC3)c2=S)CC1 ZINC000019790511 556914954 /nfs/dbraw/zinc/91/49/54/556914954.db2.gz WANOJOOLSJJRJF-UHFFFAOYSA-N 2 0 434.610 0.307 50 0 ICAARP COCC[NH+]1CCN(Cc2cc(OC)ccc2OC[C@@H](O)C[NH+]2CCC(O)CC2)CC1 ZINC000020207199 556998382 /nfs/dbraw/zinc/99/83/82/556998382.db2.gz KPGBCPSMINOYEU-NRFANRHFSA-N 2 0 437.581 0.656 50 0 ICAARP COCC[NH+]1CCN(Cc2cc(OC)ccc2OC[C@H](O)C[NH+]2CCC(O)CC2)CC1 ZINC000020207203 556998203 /nfs/dbraw/zinc/99/82/03/556998203.db2.gz KPGBCPSMINOYEU-OAQYLSRUSA-N 2 0 437.581 0.656 50 0 ICAARP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[NH2+]CCN3CCCC3=O)cc2OC)CC1 ZINC000020449216 521684632 /nfs/dbraw/zinc/68/46/32/521684632.db2.gz MWXSWRPFFHETTF-HXUWFJFHSA-N 2 0 434.581 0.784 50 0 ICAARP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[NH2+]CCN3CCCC3=O)cc2OC)CC1 ZINC000020449218 521687259 /nfs/dbraw/zinc/68/72/59/521687259.db2.gz MWXSWRPFFHETTF-FQEVSTJZSA-N 2 0 434.581 0.784 50 0 ICAARP COC(=O)C1CC[NH+](C[C@@H](O)COc2cccc(CN3CC[NH+](CCO)CC3)c2)CC1 ZINC000020452926 522917584 /nfs/dbraw/zinc/91/75/84/522917584.db2.gz XHFYDRJFRFMLKE-OAQYLSRUSA-N 2 0 435.565 0.421 50 0 ICAARP COC(=O)C1CC[NH+](C[C@H](O)COc2cccc(CN3CC[NH+](CCO)CC3)c2)CC1 ZINC000020452928 522917042 /nfs/dbraw/zinc/91/70/42/522917042.db2.gz XHFYDRJFRFMLKE-NRFANRHFSA-N 2 0 435.565 0.421 50 0 ICAARP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[NH2+]CCN3CCOC3=O)cc2OC)CC1 ZINC000020539271 521684906 /nfs/dbraw/zinc/68/49/06/521684906.db2.gz SZTBYPBCLJVZJQ-LJQANCHMSA-N 2 0 436.553 0.614 50 0 ICAARP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[NH2+]CCN3CCOC3=O)cc2OC)CC1 ZINC000020539274 521686471 /nfs/dbraw/zinc/68/64/71/521686471.db2.gz SZTBYPBCLJVZJQ-IBGZPJMESA-N 2 0 436.553 0.614 50 0 ICAARP COc1ccc(C[NH2+]CCN2CCCCC2=O)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020539934 524070570 /nfs/dbraw/zinc/07/05/70/524070570.db2.gz LOJKWBBWCUNVCZ-FQEVSTJZSA-N 2 0 434.581 0.784 50 0 ICAARP COc1ccc(C[NH2+]CCN2CCCCC2=O)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020539937 524070308 /nfs/dbraw/zinc/07/03/08/524070308.db2.gz LOJKWBBWCUNVCZ-HXUWFJFHSA-N 2 0 434.581 0.784 50 0 ICAARP CN(C)c1cccc2c1cccc2S(=O)(=O)NCCN1CC[NH2+]CCNCC[NH2+]CC1 ZINC000034745011 556582040 /nfs/dbraw/zinc/58/20/40/556582040.db2.gz GUXIXDTWLYMLOU-UHFFFAOYSA-N 2 0 448.637 0.269 50 0 ICAARP COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+](C)C)c1 ZINC000035401363 524872952 /nfs/dbraw/zinc/87/29/52/524872952.db2.gz CRTABEJFULICMH-UHFFFAOYSA-N 2 0 428.555 0.078 50 0 ICAARP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCCC2)cc1 ZINC000035401477 525014390 /nfs/dbraw/zinc/01/43/90/525014390.db2.gz FBMSQFSNSUCONS-UHFFFAOYSA-N 2 0 438.594 0.994 50 0 ICAARP Cc1ccccc1S(=O)(=O)N(CCC(=O)N1CC[NH2+]CC1)CCN1CC[NH+](C)CC1 ZINC000035401518 525328402 /nfs/dbraw/zinc/32/84/02/525328402.db2.gz WNCMWAHDGPOHAY-UHFFFAOYSA-N 2 0 437.610 0.055 50 0 ICAARP Cc1cccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CC[NH+](C)CC2)c1 ZINC000035401527 524792383 /nfs/dbraw/zinc/79/23/83/524792383.db2.gz HERKNILGGDJFJM-UHFFFAOYSA-N 2 0 437.610 0.055 50 0 ICAARP CCOc1ccc(C(=O)N(CCCN2CC[NH+](C)CC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000035421997 520893233 /nfs/dbraw/zinc/89/32/33/520893233.db2.gz BGJPENKCIMHCAZ-UHFFFAOYSA-N 2 0 445.608 0.987 50 0 ICAARP COc1ccc(C(=O)N(CCCN2CC[NH+](C)CC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000035422000 523613924 /nfs/dbraw/zinc/61/39/24/523613924.db2.gz JCVIEOZPLZFARI-UHFFFAOYSA-N 2 0 431.581 0.597 50 0 ICAARP CCOc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CC[NH+](C)CC2)cc1 ZINC000035422070 520891119 /nfs/dbraw/zinc/89/11/19/520891119.db2.gz IENXBRYOBASCTN-UHFFFAOYSA-N 2 0 431.581 0.597 50 0 ICAARP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+](C)C)cc1Cl ZINC000045944132 557552920 /nfs/dbraw/zinc/55/29/20/557552920.db2.gz BBQSSNWMPHDUET-UHFFFAOYSA-N 2 0 432.974 0.723 50 0 ICAARP CC[NH+](CC)CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000045944174 557552911 /nfs/dbraw/zinc/55/29/11/557552911.db2.gz TXLRCQRBHSZASI-UHFFFAOYSA-N 2 0 426.583 0.850 50 0 ICAARP C[NH+]1CCN(CCCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccccc2)CC1 ZINC000045945028 568783894 /nfs/dbraw/zinc/78/38/94/568783894.db2.gz VLQBNUHBRLMDLD-UHFFFAOYSA-N 2 0 437.610 0.137 50 0 ICAARP C[NH+]1CCN(CCCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cccs2)CC1 ZINC000045945045 557553486 /nfs/dbraw/zinc/55/34/86/557553486.db2.gz YZSHWNQCUYMGFP-UHFFFAOYSA-N 2 0 443.639 0.198 50 0 ICAARP COc1ccc(S(=O)(=O)N(CCC[NH+]2CCCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045945156 557553651 /nfs/dbraw/zinc/55/36/51/557553651.db2.gz PTQATRWDBFVAKF-UHFFFAOYSA-N 2 0 438.594 0.994 50 0 ICAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CC[NH+](C)CC2)cc1 ZINC000045945348 557554024 /nfs/dbraw/zinc/55/40/24/557554024.db2.gz SYOYFHDWHTXEDE-UHFFFAOYSA-N 2 0 437.610 0.055 50 0 ICAARP CCOc1ccc(S(=O)(=O)N(CC[NH+](CC)CC)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974282 557556411 /nfs/dbraw/zinc/55/64/11/557556411.db2.gz XSFJCMAGGNTKKX-UHFFFAOYSA-N 2 0 426.583 0.850 50 0 ICAARP CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)C[C@H]2CCC[N@@H+]2CC)cc1 ZINC000045974526 557556439 /nfs/dbraw/zinc/55/64/39/557556439.db2.gz IBSKWLZYHXSFIO-GOSISDBHSA-N 2 0 438.594 0.992 50 0 ICAARP CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)C[C@@H]2CCC[N@@H+]2CC)cc1 ZINC000045974528 557556355 /nfs/dbraw/zinc/55/63/55/557556355.db2.gz IBSKWLZYHXSFIO-SFHVURJKSA-N 2 0 438.594 0.992 50 0 ICAARP C[NH+](C)CCNC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000056896236 569427448 /nfs/dbraw/zinc/42/74/48/569427448.db2.gz DKYPOTCFWZKLKJ-NRFANRHFSA-N 2 0 442.539 0.878 50 0 ICAARP C[NH+](C)CCNC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000056896237 569427431 /nfs/dbraw/zinc/42/74/31/569427431.db2.gz DKYPOTCFWZKLKJ-OAQYLSRUSA-N 2 0 442.539 0.878 50 0 ICAARP NS(=O)(=O)c1ccc(CCNC(=O)C[NH+]2CCC(CC[NH+]3CCOCC3)CC2)cc1 ZINC000058158699 569449061 /nfs/dbraw/zinc/44/90/61/569449061.db2.gz QIQVHVIIFWRTDT-UHFFFAOYSA-N 2 0 438.594 0.427 50 0 ICAARP C[NH+](CCCCCCCC[N@@H+](C)CC(=O)N1CCOCC1)CC(=O)N1CCOCC1 ZINC000072309166 556569390 /nfs/dbraw/zinc/56/93/90/556569390.db2.gz HRNNJEPOBAWELM-UHFFFAOYSA-N 2 0 426.602 0.908 50 0 ICAARP COCC[NH+]1CCN(c2cc(N3CC[N@@H+](CCOC)[C@H](C)C3)nc3ncnn32)C[C@H]1C ZINC000170603428 569143514 /nfs/dbraw/zinc/14/35/14/569143514.db2.gz JPBRSGPAYPOPQV-QZTJIDSGSA-N 2 0 432.573 0.438 50 0 ICAARP COCC[NH+]1CCN(c2cc(N3CC[N@@H+](CCOC)[C@@H](C)C3)nc3ncnn32)C[C@H]1C ZINC000170603429 569143552 /nfs/dbraw/zinc/14/35/52/569143552.db2.gz JPBRSGPAYPOPQV-ZWKOTPCHSA-N 2 0 432.573 0.438 50 0 ICAARP COCC[NH+]1CCN(c2cc(N3CC[N@@H+](CCOC)[C@@H](C)C3)nc3ncnn32)C[C@@H]1C ZINC000221922649 557328313 /nfs/dbraw/zinc/32/83/13/557328313.db2.gz JPBRSGPAYPOPQV-ROUUACIJSA-N 2 0 432.573 0.438 50 0 ICAARP COCC[NH+]1CCN(c2cc(N3CC[N@@H+](CCOC)[C@H](C)C3)nc3ncnn32)C[C@@H]1C ZINC000241135402 568912225 /nfs/dbraw/zinc/91/22/25/568912225.db2.gz JPBRSGPAYPOPQV-MSOLQXFVSA-N 2 0 432.573 0.438 50 0 ICAARP