CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
155,553,016 | COc1ccc(-c2cn([C@@H]3O[C@H](CO)C[C@H]3O)c3ncnc(N)c23)cc1 |
25,765,999 | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC1=O |
4,830,184 | CCS(=O)(=O)c1ccc(O)c(/N=C/c2c(O)[nH]c(=S)[nH]c2=O)c1 |
50,750,632 | CCOc1ccccc1NC(=O)Cn1c(C)cc(=O)n2nc(-c3ccccc3C)nc12 |
11,253,198 | Cc1ccccc1C[C@H](N)CS(=O)(=O)O |
51,729,443 | O=C(NC1CC1)[C@H]1CCCN1c1ccc(C(F)(F)F)cn1 |
25,520,253 | Cc1ccc(F)cc1NC(=O)/C=C/c1ccc([C@@H]2C[C@H]2C)o1 |
67,728,473 | C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC(O)[C@@H]2C1 |
170,235,279 | CCNS1(F)NC=C1CN1CCN(CC(=O)Nc2ccc(C)cc2)CC1C |
101,868,473 | Fc1ccc2c(c1)OCc1ccccc1-2 |
91,648,199 | Cc1cnc(C)c(NCc2ccc(-n3cncn3)cc2)n1 |
163,963,706 | [H]/N=C(\C=C)CCC(C=C)C=C |
166,155,806 | C[C@H]1CC[C@@H](C(=O)N(C)c2ccc(F)cc2)N1C(=O)OC(C)(C)C |
95,734,635 | CO[C@@H](C(=O)N1CCC[C@H](c2noc(C(C)C)n2)C1)c1ccccc1 |
98,403,342 | COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCC[C@H](C)C2)cc1 |
8,174,128 | COc1ccccc1N[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 |
59,868,055 | COC(=O)C12CCC(S)(CC1)CC2 |
70,943,620 | CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)NCC1COC(C)(C)OC1 |
166,832,890 | CC(C)c1ccccc1[C@@H]1CCC[C@@H]1N1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(N=O)c5c(c4)OC[C@H](C4CCC(C)(O)CC4)N5)c(Oc4cc5cc[nH]c5nc4OC4COC4)c3)CC2)C1 |
25,238,614 | O=C(Cn1c(=O)c2cccnc2n(-c2ccccc2)c1=O)Nc1ccc(F)cc1F |
156,211,829 | O=C(CCCc1cn(-c2ccccc2)c(NC(=O)c2cccc(-c3cnn(CF)c3)c2)n1)NC1CC1 |
158,544,702 | CCOc1cccc(C)c1.CCOc1ccccc1C.COc1ccc(C)cc1C.Cc1cc(Cl)cc(Cl)c1.Cc1ccc(CO)cc1.Cc1ccc(Cl)c(Cl)c1.Cc1ccc(F)c(C(=O)O)c1.Cc1ccc(S(=O)(=O)N(C)CC(O)CO)cc1.Cc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1.Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.Cc1ccc(S(=O)(=O)NC(C)(C)CO)cc1.Cc1ccc(S(=O)(=O)NC(C)(CO)CO)cc1.Cc1ccc([S+](C)[O-])cc1.Cc1cccc(Cl)c1Cl.Cc1cc... |
156,061,822 | CCCN1C(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCOC(=O)C2CCCCC2)N(CC)C1O |
153,608,896 | O=c1nc(CCCO)c2ccc(Cl)cc2n1-c1ccccc1 |
155,576,566 | CC(=O)COc1ccc(C#N)c(F)c1F |
132,196,789 | CCOP(OCC)OCCC(C)(C)OCCC(C)(C)OC(C)CC(C)(C)OC(C)CC |
70,674,511 | COc1ccc(C(F)(F)F)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C(F)(F)F)CC1 |
124,606,120 | NC(=O)[C@H](Nc1cccc(N2CCCCC2=O)c1)c1ccc(F)cc1 |
27,396,559 | O=C(O)C[C@@H]1Cc2ccccc2C1=O |
143,980,887 | C=N/C(=N\C)c1ccc(Br)cn1 |
129,074,333 | C/C=C(\C#N)C(=O)C(C)C/C=C(\C#N)C(=O)C(C)C |
125,987,515 | O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N/N=C\c1ccc(-c2ccc(C(=O)O)cc2)o1 |
143,117,661 | Cc1ccc(C(=O)NC(S)N/C=C/C(=C\NC(C)(C)C)C(N)=O)cc1.[H][H] |
163,776,304 | CCC1C2CC3=CC(O)(C2)CC1C3 |
1,333,714 | CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccccc1C |
163,504,496 | CC1C=CC=CC1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc3oc4ccc(-c5ccc(N(c6ccccc6)c6ccc(C7(C)C=CC=CC7)cc6)cc5)cc4c3c2)cc1 |
87,834,142 | CSCC(C)(C)NC1c2cccc(I)c2C(=O)N1c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C |
152,767,374 | [H]/N=C(\O)CCOC |
1,294,283 | COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC |
88,750,535 | CN(C)Cc1ccc(CSCCN/C(=C/[N+](=O)[O-])NCCCCCCCCCCCCN/C(=C\[N+](=O)[O-])NCCSCc2ccco2)o1 |
118,126,490 | CC(C)OC(=O)[C@H](C)NP(=S)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(Cl)(Cl)[C@@H]1O)Oc1ccccc1 |
59,575,479 | CC1(C)C(/C=C/C2=C(Sc3ccc(C(=O)NCCCCCN)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21 |
158,124,167 | CC(C)=CCCBr.CC(C)=CCCN1CCC(Cn2cccc(C(N)=O)c2=O)CC1 |
124,404,428 | CC(=O)[C@@H](Cl)C(C)C |
3,318,011 | COc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1 |
46,083,513 | COc1ccc(-c2nc(CSc3ccc(Cl)c(Cl)c3)cs2)cc1OC |
70,775,582 | CNc1nc(C)c(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)s1 |
7,081,694 | COc1ccccc1[C@@H](CC(=O)N[C@H]1CCOC(C)(C)C1)c1ccc(OC(C)C)cc1 |
142,051,631 | [H]/N=C(\c1ccc(C=O)cc1)c1c(N)ncnc1NC1CCC(N2CCN(C)CC2)CC1 |
170,689,832 | Cc1ccccc1-c1c(-c2ccccc2)n2c3c(cc(C(C)(C)C)cc13)-c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccc(C(C)(C)C)cc1)c1ccccc1n2-c1ccccc1 |
17,601,435 | COc1cc2c(c3oc(=O)c(CC(=O)NCCc4c[nH]c5ccc(F)cc45)c(C)c13)CCC(C)(C)O2 |
121,466,649 | C=CC[C@@H](OCC(=C)C)[C@H](C)OC(=O)[C@H](C)N |
59,385,231 | CC[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ncc(C(F)(F)F)cc4s3)cc2)cc1)C(=O)O |
14,435,658 | CC(C)C1(O)CC1 |
97,380,415 | O=C(NCc1ccco1)[C@H]1C[C@H]2OCC[C@H]2N(C(=O)c2ccco2)C1 |
69,188,828 | CC1(C)Oc2cc(C#N)ccc2-c2n[nH]c(C(=O)N(c3ccc(Cl)cc3Cl)N3CCCCC3)c21 |
92,353,419 | COC(=O)c1cccc(-n2c(C)cc(/C=N\NCc3c(Cl)cccc3Cl)c2C)c1 |
135,294,024 | CC1CCN(C(=O)/C(N)=C/C=C(\N)Cl)CC1 |
10,029,932 | CCNC(=O)c1ccc(C#CC(O)c2cc(SCc3ccc(F)cc3)c3c(c2)C(C)(C)CCC3(C)C)cc1 |
3,419,952 | Cc1ccc(NC(=O)c2cnccn2)nc1 |
69,533,528 | COC(=O)c1cc2c(OC)ccc(C(Br)C3CCCC3)c2cn1 |
98,513,985 | CCCCCCCC/N=N/[C@H](C)CCCCC(=O)OCC |
40,137,304 | Cc1ccc(OCc2nc(C(=O)NCc3ccc(C(=O)N4CCOCC4)cc3)cs2)cc1 |
129,382,459 | O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@H]2C(=O)N(Cc3ccncc3)C[C@@]23C=C[C@H]1O3 |
21,225,514 | C1CCC(CC2CCCCC2)CC1.N=C=O.N=C=O |
88,881,993 | Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cc(Nc2ccc(N3CCN(CCS)CC3)cn2)c(=O)n(C)c1 |
829,945 | CCNc1oc(-c2ccco2)nc1C#N |
70,283,653 | C=CCOC(=O)c1cc(NC(=O)NCCc2ccc(I)cc2)cc(C(=O)OCC=C)c1 |
25,265,298 | O=C(CNC(c1ccccc1)c1ncccn1)N1CCC2(CC1)OCc1ccccc12 |
20,497,553 | CCCCCCC(CO)SC |
69,921,488 | CC(C)c1nn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cc1C(=O)NCCO |
145,817,082 | CSc1sc(OC=O)c2c1C(=O)CC(C)(C)C2 |
72,202,674 | CNCc1cc(-c2ccc(OC)cc2)n(CC2CCCCC2)n1 |
136,471,594 | CC(C)Cc1cc(O)c(=O)n(CCc2cccc3ccccc23)c1-c1ccnc(Cc2ccccc2)c1 |
170,228,582 | c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4oc4ccccc45)c3)c2)cc1 |
69,142,233 | O=C(Cc1cc(S(=O)(=O)c2ccc(Cl)cc2)cs1)C(=O)c1ncn[nH]1 |
136,359,434 | C=CCOP(=O)(OCC=C)C(=[N+]=[N-])C(C)=O |
72,938,852 | CCCCN1CCc2[nH]cnc2C12CCN(Cc1cnn(CC)c1)CC2 |
1,974,260 | COc1ccc(-c2c(C)nc(N)nc2-c2ccc(OCc3ccc(C)cc3)cc2O)cc1OC |
54,394,594 | COc1ccc(C2C(=O)Oc3cc4c(cc32)OC(=O)C4=O)cc1OC |
90,305,455 | C=C/C(Cc1ccc(OCC)cc1)=C(Cl)\C=C/C |
141,702,559 | CCC(Cl)CCCCOc1ccc2cc(OC)ccc2c1OC |
21,727,962 | C[C@@H]1C[C@H]2COC(=O)C2=CC2=C1CC(C)(C)C2 |
89,127,358 | Cc1cnc2[nH]c3c(C)c(C)cc(N=O)c3c2c1 |
90,037,414 | CC(C)(C)c1cc(-n2nc(C(N)=O)c(Cl)c2CC2CCCCC2)cc(C(C)(C)C)n1 |
126,101,661 | Cc1cccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1 |
139,829,768 | CCOCCOCCOc1ccccc1[I+]c1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 |
139,613,541 | CNC(=O)C(=NOC)c1c(OCc2ccccc2)c(C)nn1C |
164,848,083 | CC(C)C12CC(CF)(C1)C2 |
118,905,007 | PC(c1ccc2nc3ccccc3cc2c1C(P)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1 |
144,440,024 | Nc1nccc(-n2nc(C(=O)N3CCOCC3)c3ccc(C#CC(O)c4ncco4)cc32)n1 |
67,515,740 | CCOC(=O)c1ncc(OC)c2c1CCN(Cc1ccc(OC)cc1)C2=O |
139,555,480 | CC(C[n+]1ccc(-c2ncco2)cn1)NS(=O)(=O)[O-] |
124,286,557 | CN(C(=O)c1coc(C2CCCCC2)n1)[C@H](CCO)c1ccccc1 |
89,789,924 | CC(=O)S[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N(Cc1cccs1)Cc1cccs1 |
155,358,055 | Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CC(N)N(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)C(N)C2)CC1 |
97,321,022 | C[C@H]1CS(=O)(=O)CCN1C(=O)c1ccc2sccc2c1 |
155,415,669 | CCC(=O)O[C@@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 |
159,418,377 | CCc1ccccn1.CCc1ncccn1.C[C@@H](N)[C@H](N)c1ccccc1.C[C@H](N)[C@@H](N)c1ccccc1.Cc1ccc(C(N)(c2ccc(C)cc2)[C@@H](N)C(C)C)cc1.Cc1ccc(C(N)(c2ccc(C)cc2)[C@H](N)C(C)C)cc1.Nc1cccc2cccnc12 |
70,982,507 | NCc1ccc2c(c1)C(Cc1ccccc1)NCCC2 |
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