bb_id stringlengths 14 14 | smiles stringlengths 1 418 |
|---|---|
URSA-BB-000600 | CS(=O)(=O)c1ccc(Cl)c(S(C)(=O)=O)c1 |
URSA-BB-000601 | O=C(NC1(c2ccccc2Br)CC1)OCc1ccccc1 |
URSA-BB-000602 | N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F |
URSA-BB-000603 | Cc1cccc(Cn2cc(C(=O)O)c(C(F)(F)F)n2)c1 |
URSA-BB-000604 | CN1CCC(N=[N+]=[N-])C1=O |
URSA-BB-000605 | Nc1n[nH]c2c1CNCC2 |
URSA-BB-000606 | Cc1nn(-c2ccc(Cl)cc2)cc1C=O |
URSA-BB-000607 | CCOc1cc(C(=O)O)n[nH]1 |
URSA-BB-000608 | C=CNC(C)=O |
URSA-BB-000609 | Cc1cc(Br)c(C#N)cc1[N+](=O)[O-] |
URSA-BB-000610 | COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1 |
URSA-BB-000611 | CCCCOS(=O)(=O)OCCCC |
URSA-BB-000612 | S=C=NCCCCN=C=S |
URSA-BB-000613 | Cc1cc(C)c2cccc(C)c2n1 |
URSA-BB-000614 | CCOC(=O)C(C#N)=c1sc(=C(C#N)C(=O)OCC)s1 |
URSA-BB-000615 | O=C(O)[C@H]1CSCCN1 |
URSA-BB-000616 | CC[C@H](N)c1ccccc1Cl |
URSA-BB-000617 | CN/N=C/c1ccccc1F |
URSA-BB-000618 | CCCCCCCB(O)O |
URSA-BB-000619 | Nc1cc(Br)ccc1O |
URSA-BB-000620 | CC(=O)Cc1cc(Cl)cnc1Cl |
URSA-BB-000621 | [N-]=[N+]=NCCC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2 |
URSA-BB-000622 | NCCc1c[nH]c2ncc(Cl)cc12 |
URSA-BB-000623 | CC(C[C@H](N)C(=O)O)C(F)(F)F |
URSA-BB-000624 | O=C(O)c1cc(=O)c2cc(O)ccc2[nH]1 |
URSA-BB-000625 | NCc1ccc2c(c1)OCCO2 |
URSA-BB-000626 | CC(C)(C)OC(=O)N1CCC2(CCOC(=O)N2)CC1 |
URSA-BB-000627 | O=C(O)c1occc1B(O)O |
URSA-BB-000628 | CCc1nc2cc(N)ccc2[nH]1 |
URSA-BB-000629 | COc1c(F)ccc2cc(C(=O)O)[nH]c12 |
URSA-BB-000630 | C[C@@H]1CCNC1 |
URSA-BB-000631 | Nc1cccc2c1NC(=O)CO2 |
URSA-BB-000632 | O=[N+]([O-])c1cccc2c(I)n[nH]c12 |
URSA-BB-000633 | CC(C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1 |
URSA-BB-000634 | COc1c(C(=O)O)ccc(SC)c1F |
URSA-BB-000635 | Brc1ccc(-c2ccc(Br)s2)nc1 |
URSA-BB-000636 | Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1N |
URSA-BB-000637 | CNC(C(=O)O)c1ccn(C)n1 |
URSA-BB-000638 | N#Cc1cc(Br)cc(I)c1 |
URSA-BB-000639 | Cc1c(S)cnn1C |
URSA-BB-000640 | Fc1ccc(-c2nnc(Cl)c3ccccc23)cc1 |
URSA-BB-000641 | CCCCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCCC |
URSA-BB-000642 | O=C(O)C1OCCc2ccccc21 |
URSA-BB-000643 | NCc1ccc(C(N)=O)cn1 |
URSA-BB-000644 | OB(O)c1cc(C(F)(F)F)ccc1F |
URSA-BB-000645 | COc1c(C)cccc1N |
URSA-BB-000646 | CC(Cl)C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 |
URSA-BB-000647 | CCOC(=O)c1ccc(I)cc1 |
URSA-BB-000648 | CCNC(=O)CBr |
URSA-BB-000649 | CCc1ncnc(Cl)c1F |
URSA-BB-000650 | CC(C)(F)[C@@H]1C[C@H]1C(=O)O |
URSA-BB-000651 | Cc1cc(F)c(N)c([N+](=O)[O-])c1 |
URSA-BB-000652 | NCc1cc(F)c(Cl)cc1Cl |
URSA-BB-000653 | CCOC(=O)C1CSC(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)N1 |
URSA-BB-000654 | CC1(C#N)CC(=O)C1 |
URSA-BB-000655 | COC(=O)c1cccc(NC(=O)N2CCN(c3ccccn3)CC2)c1 |
URSA-BB-000656 | C=CCOC(=O)[C@H](CCCN)NC(=O)OCC1c2ccccc2-c2ccccc21 |
URSA-BB-000657 | Cc1noc(C)c1C(C)C(=O)NC(CN)c1ccc2ccccc2c1 |
URSA-BB-000658 | C=CCOC(=O)NCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O |
URSA-BB-000659 | Cc1nccc2c(C#N)ccc(F)c12 |
URSA-BB-000660 | O=C(O)/C=C/c1ccc2cc[nH]c2c1 |
URSA-BB-000661 | CCOC(=O)c1sc(OCC)nc1C |
URSA-BB-000662 | O=C(OCc1ccccc1)N1CCC2(CCO2)CC1 |
URSA-BB-000663 | CC(C)(C)OC(=O)NC1CCC(C#N)CC1 |
URSA-BB-000664 | CCCCOc1c(C)cccc1[N+](=O)[O-] |
URSA-BB-000665 | Cc1cc(=O)c2cc(Cl)ccc2[nH]1 |
URSA-BB-000666 | CC(C)(C)OC(=O)NCCNC1CCN(C(=O)OCc2ccccc2)CC1 |
URSA-BB-000667 | CCCCCCCCOc1ccc(C(=O)O)cc1 |
URSA-BB-000668 | CC[C@@H]1CO1 |
URSA-BB-000669 | C1CC2CC1C1CNCC21 |
URSA-BB-000670 | Nc1noc2c(C(F)(F)F)cccc12 |
URSA-BB-000671 | O=C(O)COC1CCN(C(=O)OCc2ccccc2)CC1 |
URSA-BB-000672 | CC1(c2cccc(C#N)c2)NC(=O)NC1=O |
URSA-BB-000673 | NNc1ccc(-c2ccccc2)nn1 |
URSA-BB-000674 | O=C(O)CC[C@H](NCc1ccccc1)C(=O)O |
URSA-BB-000675 | O=C1OC(O)c2cc3c(cc21)OCO3 |
URSA-BB-000676 | COc1ccc(-c2nnc(N)s2)c(OC)c1 |
URSA-BB-000677 | O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O |
URSA-BB-000678 | CC(C)c1nc(C2CCNCC2)no1 |
URSA-BB-000679 | NCc1cccc(Cn2cnc3ccccc32)c1 |
URSA-BB-000680 | CCc1ccc(CC)c(C#N)c1C#N |
URSA-BB-000681 | CC(C)(C)C(=O)Nc1ccsc1C(=O)O |
URSA-BB-000682 | N#Cc1cc(C(=O)C(Cl)(Cl)Cl)c[nH]1 |
URSA-BB-000683 | COc1ccnc(CSc2nc3cc(OC(F)F)ccc3[nH]2)c1OC |
URSA-BB-000684 | Cc1cc(Cl)c(C(F)(F)F)cc1N |
URSA-BB-000685 | O=C1NCCOc2cc(Br)cnc21 |
URSA-BB-000686 | CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1N |
URSA-BB-000687 | CCCn1cc2c(C(F)F)cc(Cl)nc2n1 |
URSA-BB-000688 | COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1 |
URSA-BB-000689 | O=C(O)CCC(=O)Nc1cccc(O)c1 |
URSA-BB-000690 | O=C(O)CCOCCBr |
URSA-BB-000691 | COC(=O)c1nccc(Cl)c1F |
URSA-BB-000692 | Cn1ncc(NC(=O)OC(C)(C)C)c1N |
URSA-BB-000693 | Cc1cc(Br)c(F)cc1[C@H](C)N |
URSA-BB-000694 | COc1ccc(N2CCNCC2)nn1 |
URSA-BB-000695 | COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F |
URSA-BB-000696 | N[C@@H]1C[C@H]1c1ccc(F)c(F)c1 |
URSA-BB-000697 | Clc1cc2c(cc1Br)OCCN2 |
URSA-BB-000698 | Cc1cc(Br)c(O)nc1C |
URSA-BB-000699 | O=C1C=CC(=C(c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21 |
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