CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
170,514,542 | CN1C=CN([C@@]2(c3cccc(-c4[c-]cccc4)n3)c3[c-]c(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)[CH-]1.O=C(O)c1ccccn1.[Ir+3] |
66,702,872 | CN(C)C(c1ccccc1)C1CCC(NC(=O)COCCN(C)S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)CC1 |
139,804,300 | Cn1c(COc2ccc(CC3CNCS3)cc2)nc2ccc(Oc3ccc(-c4ccc(O)cc4)cc3)cc21 |
100,224,217 | COc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1C(C)C |
4,461,899 | CCCCCCCCCCCCCCCCSc1ccc(C(=O)OC)cc1[N+](=O)[O-] |
91,369,583 | CC(=O)Sc1ccccc1.CCC |
46,872,885 | COc1cccc(CCc2cnc[nH]2)c1 |
58,529,144 | CCCC[C@]1(CC)CS(=O)(=O)c2cc(S)ccc2[C@@H](c2ccccc2)N1 |
51,343,692 | Cc1c(Cl)cccc1N(CC(=O)NCCSc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 |
92,417,131 | N[C@@H](CSCS(=O)(=O)C[C@H](O)C(=O)O)C(=O)O |
50,744,570 | CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(Cl)ccc1C)C(c1ccccc1)=N2 |
92,989,494 | COCCN(C[C@@H]1CN(C[C@H](O)COC(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 |
161,579,172 | CC1CCCC(C)C1.Cc1ccc(C(C)(c2ccc(C)cc2)C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(Oc2ccc(C(C)(c3ccc(Oc4ccc(C)cc4)cc3)C(F)(F)F)cc2)cc1.Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(Oc2cccc(C)c2)cc1.Cc1ccc(Oc2cccc(Oc3ccc(C)cc3)c2)cc1.Cc1ccc(Oc2ccccc2Oc2ccc(C)cc2)cc1.Cc1cccc(Oc2cccc(Oc3cccc(C)c3)c2)c1 |
157,097,120 | BrB(Br)Br.Brc1ccc(CCI)cc1.O=c1[nH]c(=O)n(CCc2ccc(-c3ccccc3F)cc2)[nH]c1=O.O=c1[nH]c(=O)n(CCc2ccc(-c3ccccc3F)cc2)nc1Br.O=c1[nH]c(=O)n(CCc2ccc(Br)cc2)nc1Br.O=c1[nH]c(=O)n(CCc2ccc(Br)cc2)nc1OCc1ccccc1.O=c1[nH]nc(Br)c(=O)[nH]1.OB(O)c1ccccc1F.OCc1ccccc1 |
27,493,679 | COC(=O)Nc1sc2c(c1C#N)CC[C@@H](c1ccccc1)C2 |
87,610,953 | CC1CCC1(c1cccs1)C(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O |
23,605,050 | CCc1ccc(C(=O)c2c(N)c(C(=O)Nc3cccc(F)c3)c3ccccn23)cc1 |
143,533,438 | CC.Cc1ccc(-c2ccc3nc(OCCN4CCCOCC4)nc(N4CCOCC4)c3c2)cc1 |
89,471,809 | N#C[C@H](Cc1ccc(-c2ccc3c(c2)COC3=O)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 |
100,771,249 | COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccoc4C)cc32)cc1 |
53,616,808 | O=C(Cc1cccs1)NCCS(=O)(=O)N1CCSCC1 |
95,603,125 | Cc1cnn(C[C@H]2CCCCN2C(=O)c2cc(Cl)c[nH]2)c1 |
169,204,604 | C=C(C)c1ccc(CCC)cc1.C=O.CC=O.Cc1cccc(C(C)(F)F)c1.Cc1ccccc1C.[H][H] |
58,381,672 | CC(CC1CCCC1)C(=C(c1ccc(O)cc1)c1ccc(O)cc1)C1CCCC1 |
161,594,908 | Cc1ccc(CC(=O)c2ccc(CCC3OC3C)cc2)cc1Cc1nccc(-c2cccnc2)n1 |
125,960,541 | C#CCOc1ccc2ccccc2c1/C=N/NC(=O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1OC |
14,960,358 | CO/N=C(/C)CCl |
67,617,299 | CC1CC2NC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)CC(OC4(c5ccccc5)C=NC=CN4c4ccccc4)C[C@H]3[C@H]12 |
17,274,360 | CCc1ccccc1NC(=O)c1ccc2nsnc2c1 |
126,143,736 | CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cn(Cc3ccccc3F)c12 |
91,589,701 | O=C(O)NN=C1CCCCCCC1 |
22,510,680 | CC(=O)N1CCC(N(C(=O)Nc2cccc(C(F)(F)F)c2)C(C)C)CC1 |
95,108,625 | CC[C@@H](C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1 |
70,511,043 | C=CCC1(C)N(C(C)(C)C)C(=O)C1(C)[Si] |
136,607,040 | CCN1CCSC1=Cc1sc(C=Cc2ccc3ccccc3n2)c(O)[n+]1CC |
131,750,921 | NCCCCNC(=O)/C=C\c1ccc(O)c(O)c1 |
140,543,106 | CN1CCN(Nc2ncc3cc(-c4ccc(Oc5ccccc5)cc4)ccc3n2)CC1 |
1,008,565 | COc1cc(OC)c(C=NNC(=O)c2ccccc2[N+](=O)[O-])cc1Br |
89,212,288 | N#Cc1cc2cc3c(cc2cc1C#N)C1OC3C(S)=C1S |
125,728,012 | COc1cc(/C=N/Nc2nc(Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)n2)cc(OC)c1OC |
22,241,913 | CC(C)(C)COC(=O)CC(C(=O)OCC(C)(C)C)C1CC1 |
93,535,504 | CCOC(OCC)C(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O |
124,969,457 | CC(C)n1nccc1-c1nccnc1C[C@@H]1CCNC1 |
42,602,942 | Cn1c(-c2ccn(C)c(=O)c2)nnc1N1C[C@H]2C[C@H]2[C@@H]1c1cc(-c2cccc(Cl)c2)on1 |
147,126,801 | CCn1sc(Nc2ccccc2C(F)(F)F)c(C#N)c1=O |
164,035,382 | C[S+](=O)(O)N1CCCC1c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 |
129,189,201 | COc1ccc(OC)c2c(OC)c(CNc3nc4cc(F)ccc4n3C(C)=O)cc(OC)c12 |
136,071,588 | O=C(NCCc1ccc2ccccc2c1)c1cnn2c1NC(c1ccc3ccccc3c1)CC2C(F)(F)F |
156,438,578 | N#Cc1ccc(COc2nccc(-c3ccc(Cc4nc5c(F)cccc5n4CC4(CF)CC4)c(F)c3)n2)c(F)c1 |
168,259,631 | Nc1ccc(-c2ccc3[nH]ncc3c2Cl)cn1 |
169,018,138 | COO[C@]1(C)c2oncc2C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)C[C@@H](N=C=O)C5CC[C@@]4(C)[C@]3(C)CC[C@H]21 |
70,519,712 | C[C@]12CC[C@@H]3[C@@H](CCC4CCC=C[C@@]43C)[C@@H]1CC(N)(N)C2 |
170,316,376 | COC(=O)N1CCN(c2nc(-c3cc(F)c(C)c(NC(=O)c4cnc5ccccn45)c3)no2)CC1C |
145,391,106 | C=CCCCCCCCCCC(N)N |
119,877,135 | Cc1nc(CN2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)oc1C |
97,192,901 | Cc1cc(C(F)(F)F)nc(N2CCN(C(=O)[C@H](O)CC(C)C)CC2)n1 |
44,534,345 | CCCCOc1cc(C)nc2ccc(NC(=O)COCC(=O)Nc3ccc4nc(C)cc(OCCCC)c4c3)cc12 |
726,848 | C=C(C)Cn1c(SCC(=O)O)nnc1-c1ccc(C(C)(C)C)cc1 |
125,551,467 | CCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1 |
26,397,578 | COc1ccccc1CN1CCOc2c(cc(-c3ccc(C)s3)cc2OC)C1 |
18,575,727 | COc1ccc(Cl)cc1NC(=O)COc1coc(CN2CCc3ccccc32)cc1=O |
92,654,028 | COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCCN3CCN(C)CC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 |
58,412,459 | CC(=O)n1nc(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(B4OC(C)(C)C(C)(C)O4)ccc3ncc21 |
156,559,986 | CCC(O)COC(=O)C1(C)C=CCCC1 |
87,564,632 | CC(C)C[Sn].CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O |
118,524,335 | CO[C@]12C[C@@H](O)C[C@@H](O)[C@H](O)CCC(O)CC(O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N=[N+]=[N-])[C@H]3O)C[C@H](O1)[C@H](C(=O)O)[C@@H](O)C2 |
156,181,723 | C[C@H](O)[C@@H](O)C1(O)[C@@H]2CC[C@H]1CC(S(=O)(=O)c1cc(C(=O)Nc3ccc(F)c(F)c3)n(C)c1)C2 |
46,853,021 | CCN(CC)c1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N |
59,993,592 | CN(C)c1ccc(NC(=O)[C@H](CCO)NC(=O)OC(C)(C)C)cc1 |
129,200,766 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5nc6ccccc6c6ccncc56)cc4)cc(-c4cccc5c6ccccc6c6ccccc6c45)c3)n2)cc1 |
27,509,395 | Cc1ccc(-c2cc3c(SCC(=O)Nc4cccc(Cl)c4)nccn3n2)cc1 |
118,176,524 | C=CCN(CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1F)C(=O)N(Cc1ccc(F)c(Cl)n1)CC(OCC)OCC)NC(=O)NCc1ccccc1 |
126,264,501 | COc1cccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OCC(=O)Nc2ccccc2Cl)c1 |
136,480,119 | ON=C(CCN1CCCCC1)C(=NO)c1ccc2c(c1)Cc1cc(C(=NO)C(CCN3CCCCC3)=NO)ccc1-2 |
146,284,352 | CCOC(=O)c1ncn([C@H]2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)c1NC(=O)OC(C)(C)C |
134,466,540 | CC(C)(C)CN(C=O)CC(=O)c1c(Cl)cccc1C(F)(F)F |
88,144,946 | CC(CCCc1ccccc1)n1c(NC=O)c(N)[nH]c1=O |
20,427,961 | Cc1[nH]cnc1CSCCN/C(N)=N/CC(C)SCc1nc[nH]c1C |
4,797,744 | Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)s2)c1 |
87,593,295 | O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC(=S)N1C1CCS(O)(O)C1 |
160,634,820 | C=Cc1ccc(-c2cccc(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)c2)cc1.O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2)CCOCC1.O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3cccc(-c4ccc(F)cc4F)c3)cc2)CCOCC1.O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3cccc(-c4ccc([N+](=O)[O-])cc4)c3)cc2)CCOCC1 |
3,377,230 | Cc1ccc2c(CSc3n[nH]c(-c4cccs4)n3)cc(=O)oc2c1 |
6,938,167 | CC[C@H](C)NS(=O)(=O)c1cccc2nsnc12 |
130,289,932 | CC1(C)c2cc(N(c3ccccc3)c3cc4c(c5ccccc35)-c3cc5ccccc5cc3C4(C)C)ccc2-c2cc3c(cc21)-c1c(ccc2ccccc12)C3(C)C |
141,017,747 | Cc1ccc(S(=O)(=O)C2(C(=O)O)C=CC=CC2N)cc1 |
16,045,051 | O=C1COCC(Cc2ccc(Oc3ccc(Nc4ccc([N+](=O)[O-])cn4)cc3F)cc2)N1 |
57,468,300 | CC(=O)c1cc2cc(CC(=O)S)ccc2oc1=O |
129,576,407 | COc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1OCCn1ccnc1C |
46,161,197 | O=C(Nc1ccc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc1)c1ccccc1C(F)(F)F |
122,519,756 | C=CCCCCN(COCCCC)c1nc(N(CCCC(=C)O)COC)nc(N(COCCCC)COCCCC)n1 |
91,684,396 | Nc1ccc(Cl)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1 |
118,337,991 | CO/N=C/[C@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)[C@H](Br)COC(=O)c1ccc(C)cc1 |
11,595,516 | COC(=O)N(C)c1nc(N(C)c2ccc(OC)cc2)c2ccccc2n1 |
92,578,685 | CC(C)[C@@H](N)c1cc(=O)n2[nH]c(-c3ccccn3)cc2n1 |
140,729,179 | CC(=O)C(=O)OCC[N+](C)(C)CC(O)CS(=O)(=O)[O-] |
88,697,424 | CCOP(OCC)SC(CC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)OC |
169,593,654 | c1ccc(-c2ccc(-c3cccc(N(c4ccccc4-c4ccccc4)c4cccc5c4oc4c6ccccc6ncc54)c3)cc2)cc1 |
92,352,643 | CC[C@@H](C)Nc1c(-c2ccc(Cl)cc2)c(=O)c1=O |
87,682,243 | CCC[C@@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 |
46,277,454 | COc1cc(Cl)c(NC(=O)c2ccc(Cl)c(-n3c(C)nc4cccnc43)c2)c(OC)c1 |
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