CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
143,864,543 | C1CCC2(C1)CN=NC2.CC.CC |
100,258,057 | CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C(C)C |
138,658,227 | O=C(O)Cn1c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2c(=O)c2ccc(Cl)c(Cl)c21 |
141,119,832 | CCOC(=O)C1(C(=O)OCC)CNCCc2c1[nH]c1ccccc21 |
54,013,896 | COc1cccnc1N(C(C)=O)c1ccccc1 |
166,150,332 | COc1ccnc2c(O)c([N+](=O)[O-])ccc12 |
5,410,284 | Cc1ccc(/C=N\NC(=S)N2CCOCC2)cc1 |
140,490,333 | C=C(C)C(=O)OOCCC1CCCCC1 |
92,342,310 | C[C@H]1COc2ccccc2C1=O |
67,757 | FC(F)(F)C(F)(F)N1OC(F)(F)C1(F)F |
98,129,579 | COc1ccc(Cl)cc1N1CC[C@@H](NC(=O)c2ccc(C)c(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)C1 |
88,657,820 | CC1(C)[C@H](C=C(Br)Br)[C@@H]1C(=O)OC(c1cccc(Oc2ccccc2)n1)C(F)(F)F |
13,800,214 | CC(C)(C)OC(=O)NCCNC(=O)c1cc([N+](=O)[O-])ccn1 |
90,369,524 | CC(C)(N)c1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1 |
144,422 | c1ccc2c(c1)c1cccc3c4ccc5c6cccc7c8ccccc8c8cc9ccc%10cc2c(c13)c1c%10c9c(c8c76)c5c41 |
17,949,433 | CC1(C)CCC(C)(C)c2cc(C(Cc3ccc(C(F)(F)F)cc3)C(=O)O)ccc21 |
143,130,720 | COc1ccc(OC)c2c1/C=C/C(=O)N(C)C(C)(C(=O)NC1CCC(C)CC1)CN2.Cc1cccs1 |
139,716,730 | CC(=O)NNC(=O)Nc1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1 |
67,200,461 | Cc1cccc(-c2nc3c(C)cccc3cc2CO)c1 |
70,113,824 | CCn1cc(N)c(C(=O)NCC2CCCO2)n1 |
68,024,951 | COC(=O)NCCOC(c1cccc(Cl)c1)c1cc(C(=O)NCC(C[C@H]2CCCOC2)N(C)C(=O)OC(C)(C)C)cc(C2CC2)c1 |
94,057,777 | COc1cccc([C@@H]2CCCN2C(=O)NCCCn2cncn2)c1 |
124,776,005 | COc1ccc([C@H](NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c2ccccc2)cc1 |
92,156,562 | CC(C)N1CNC(=O)C12CCN(C[C@H]1COc3ccccc3O1)CC2 |
748,195 | COc1ccc(NCN2C(=O)CCC2=O)cc1 |
157,771,954 | COc1c(OC)c(-c2ccccc2)c(P(c2ccccc2)c2ccccc2)c(-c2c(OC)c(OC)c(OC)c(-c3ccccc3)c2P(c2ccccc2)c2ccccc2)c1OC.COc1cc(P(c2ccccc2)c2ccccc2)c(-c2c(P(c3ccccc3)c3ccccc3)cc(OC)nc2OC)c(OC)n1.Cc1cc(P(c2ccccc2)c2ccccc2)c(-c2c(P(c3ccccc3)c3ccccc3)cc(C)c(C)c2C)c(C)c1C.Cc1sc(C)c(P(c2ccccc2)c2ccccc2)c1-c1c(C)sc(C)c1P(c1ccccc1)c1ccccc1.c1cc... |
68,137,955 | C1=Cc2ccccc2C1.O=C(O)c1cccs1 |
153,388,611 | Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2ccc(CCC(=O)O)cc2)C(C)(C)C)cc1 |
118,011,251 | Cc1nc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c(C2CCC(F)(F)CC2C(=O)NC2(C#N)CC2)o1 |
53,710,352 | CN(C)C(=O)Nc1c(Cl)c(C#N)c(C=O)n1C |
24,986,666 | C[C@@H]1N(c2ccc(C#N)c(F)c2)CC[C@@]1(O)C1CC1 |
100,158,342 | CCc1ccc(O[C@@H](CC)C(=O)Nc2ccc(F)c(Cl)c2)cc1 |
67,947,647 | CCc1nnc(CC)c2c1nc(C(C)C)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
161,462,411 | C=Nc1ccc(COC(=O)N[C@@H](CSSC(C)(C)C)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@](C)(Cc2c[nH]c3ccccc23)C(=O)OCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)[C@@H]2CSCN2C(=O)OCc2ccc(N=C)cc2)C(=O)N[C@@H](CC(=O)SCc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)cc1 |
159,224,504 | Brc1c2ccccc2c(Br)c2ccccc12.Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1.Cc1ccc(Nc2ccc(C)cc2)cc1 |
90,238,334 | COC[C@]12CCC(O[Si](C)(C)CC(C)C)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
97,139,589 | O=C(c1cnc(-c2cccnc2)[nH]c1=O)N1CCCC[C@H]1CCn1ccnc1 |
135,972,834 | O=C(C#Cc1ccc2c(/C(=N/c3ccc(CN4CCCC4)cc3)c3ccccc3)c(O)[nH]c2c1)NCC(F)F |
145,095,090 | CC1(CS(=O)(=O)Nc2cc(C(=O)CCCc3ccc(F)c(Cl)c3)ccn2)COC1 |
160,158,444 | O=C1NCCn2nc(-c3ccnc(-n4ccnn4)c3)cc21.O=C1NCCn2nc(-c3ccnc(-n4nccn4)c3)cc21 |
92,751,109 | CC(C)C[C@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc(Cl)cc3)N2C1=O |
124,168,982 | O=S(=O)(Nc1ccc(Cl)c2cc(-c3ccc[n+]([O-])c3)nn12)c1ccc(C(F)(F)F)cc1 |
72,140,760 | Cc1ccc(CN(C)C(=O)CNCCn2cccn2)c(C)c1 |
169,984,839 | COc1ccc(C(C)Cc2cc(C(C)C)ccc2Cl)cc1 |
92,871,312 | CC[C@@H](C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCc3ccccc3)ccc21 |
70,932,491 | CC1O[C@H](C)CN2c3cc(F)c(C#N)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]12 |
67,399,917 | CNC1(N)C=CC(N2CCC(NC(C)=O)C2)=NC1 |
89,513,379 | CC[C@H](O)[C@H](C[C@@H](O)O[C@@H]1C[C@H](O[C@@H]2C(=O)c3c(cc4cc(O[C@H]5CC(O[C@H]6CC(O)[C@H](O)C(C)O6)[C@H](O)C(C)O5)c(C)c(O)c4c3O)C[C@H]2[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)OC(C)[C@H]1O)O[C@H]1C[C@](C)(O)[C@H](O)C(C)O1 |
38,396,649 | COCC(=O)Nc1cccc(NC(=O)[C@H]2CCCO2)c1 |
8,704,429 | COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCc3ccccc32)c1 |
143,812,252 | O=C(CC1CCCN1C(=O)NCc1ccc(Cl)cc1Cl)NC12CC3CC(CC1C3)C2 |
56,981,462 | CC1CC2OC2CC1C(CCC(=O)O)C(C)(C(=O)O)C1CC2OC2CC1C |
70,026,303 | CN(c1ccccc1)c1ccc2c(c1)C(c1ccc(Br)s1)Oc1cccc(OC(F)F)c1-2 |
155,091,575 | COc1ccc(COc2ccc3oc(N4CCN(CCOCCOCCOCC(=O)NCC(=O)N5CC[C@@H](O)C5)CC4)nc3c2)nc1 |
156,408,470 | Nc1ccc2cc(OCc3cn(CCOCCc4cn(COc5ccc6nc(N)ccc6c5)nn4)nn3)ccc2n1 |
160,226,868 | NNC1CCSCC1.O=CC(F)(F)F |
71,249,534 | CS(=O)(=O)C1CCN(CCN2CC(c3cnc4ccc(NC(=O)NC5CCCC5)nc4c3)C=N2)CC1 |
16,519,533 | Cc1nc(C)c(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)s1 |
97,257,335 | NS(=O)(=O)C[C@H]1CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1 |
121,457,996 | CCn1c(C)nc2c1CCC(C)CC2=O |
3,016,464 | CCCCCCCCCCCCC1CC(=O)N(CCNCCNCCNCCN)C1=O |
23,765,269 | COc1ccc(OC)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(C)cc4)cc3s2)c1 |
10,742,589 | O=C(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(-c3cccnc3)cc2C1 |
155,002,872 | C=C/C(=C\N)c1ccc(-n2ccn(C(C)c3cc(O)cc(F)c3)c2=O)nc1CC |
169,283,735 | C=CC1=C(C)C(=O)N/C1=C\c1[nH]c(/C=c2\[nH]/c(=C\C3=NC(=O)C(CC[S+]([O-])c4ccc(C)cc4)=C3C)c(C)c2CCC(=O)OC)c(CCC)c1C |
11,578,743 | CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 |
140,075,715 | CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)c2C(=O)NN2CCOCC2)C1 |
155,611,960 | CC(C)Cc1cc(-c2ccccc2)ncc1[Si](C)(C)C.Cc1ccc2c(n1)oc1c(-c3cc(CC4CCCC4)ccn3)cccc12.[Ir] |
59,627,174 | N[C@H]1Cc2cc(F)cc(F)c2N(O)C1=O |
68,126,030 | O=C(O)C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)[C@@H]2SC1 |
66,639,517 | O=[N+]([O-])C1CNC(Cl)CN1CCO |
118,333,791 | CCCNC(=O)[C@H](NC(C)=O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO |
126,382,279 | COc1cc(Cl)c(/C=N\NC(=O)CNc2ccccc2)cc1OC |
160,869,805 | C=C/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C.CCOC(=O)/C=C\C(C)=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C |
88,880,889 | C[C@H](CCOc1ccc(S(C)(=O)=O)cc1)C1CCN(Cl)CC1 |
123,234,150 | Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccn1 |
124,373,296 | CCOc1ccc(CN2CCCC[C@@H]2c2ncc(C(N)=O)c(C)n2)cc1Cn1cccn1 |
88,983,993 | O=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 |
121,579,378 | CCCCc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cnc3c2)cc1 |
57,507,174 | Cc1nc(C)c(-c2ncnc(Nc3ccccc3)n2)s1 |
17,256,594 | CCCCNC(=O)c1ccccc1NC(=O)c1ccccc1I |
53,051,378 | COc1cccc(C(=O)N2CCC(c3nc(-c4ccc(C)cc4)no3)CC2)c1OC |
153,735,743 | CC1(C)OCC(C(=O)CBr)C(N)O1 |
162,148,715 | Cc1c(C)c(C)c2c(=O)n(C)nc(C)c2c1C.Cc1c(C)c(C)c2c(=O)onc(C)c2c1C.Cc1c(C)c(C)c2c(nnn2C)c1C.Cc1c(C)c(C)c2n[nH]nc2c1C.Cc1c(C)c(C)c2nonc2c1C |
5,006,466 | CC(=NO)c1sc(Nc2ccc(Cl)cc2Cl)nc1C |
164,148,675 | [H]/N=C(/C=C(NC(=O)NC1CCC(Oc2ccc3nnc(N4CCCCC4)n3c2)c2ccccc21)Nc1cn(CCO[S+](C)(=O)O)cn1)C(C)(C)C |
68,311,074 | COC(=O)[C@@H]1CC[C@@H](N)CO1 |
57,183,693 | CCOc1ccc2c(NCc3ccccc3N)c(C#N)cnc2c1OCC |
144,406,339 | C1=CCCC(c2ccc3c(c2)c2cc(C4C=C4)ccc2n3-c2ccccc2)=C1.C=C/C=C\C.CC.CC.Cn1c2c(c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc31)CCC=C2.NCN |
59,525,107 | CCC(C)C1C(=O)NC(Cc2cc(Cl)c(O)c(Cl)c2)C(=O)NC(C(C)(C)O)C(=O)OC(c2ccccc2)C(C)/C=C/C=C(\C)C(OC)CC(NCC(C)C)C(C)(O)C(=O)N1C |
58,806,634 | COc1ccc(-n2nc(C(=O)C(C)C)cc2-c2ccc(OCCO)cc2)cn1 |
126,677,801 | [H]/N=N/c1cc(Cc2cccc(OC)n2)c(N)nc1N |
51,931,275 | COc1cc(C(=O)N2CCCCC[C@H]2c2cccn2C)cc(OC)c1C |
69,323,854 | CCc1cccc(CNC[C@@H](OC(=O)c2ccc[n+]([O-])c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1 |
167,103,156 | Cc1cc2c(cc1OC(C)/C(N)=N/N)c(=O)oc1c(C)c(OC(C)/C(N)=N/NN)ccc12 |
40,800,706 | COC(=O)[C@@H]1C[C@H](C(=O)O)[C@H](c2ccccc2)N1C |
40,531,542 | Cc1cc(C)c(/C=N\NC(=O)[C@H](C)Oc2ccc(OCc3ccccc3)cc2)c(C)c1 |
100,661,120 | CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O |
90,112,764 | CCCCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1 |
98,058,938 | Cc1cc(/C=N\NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c(C)n1-c1cc(Cl)ccc1Cl |
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