CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
64,314,531 | C=CCCC(O)c1ccc(F)c(C)c1 |
20,605,996 | CCOC(=O)/C=C1\CCC(C)(C)c2ccc(/N=N/c3ccc(C(=O)OCC)cc3)cc21 |
20,709,654 | CC(Oc1ccc2nc(C(C)(C)C)ccc2c1)C(=O)Nc1ccccc1 |
51,068,532 | Cc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1CN(Cc1ccccc1)C(=O)NC(C)(C)C |
138,693,018 | N#Cc1c(Cl)nc(NC2C3CCC(CC3)C2C(=O)O)c(F)c1-c1ccc([N+](=O)[O-])cc1 |
141,764,480 | COc1ccc(CN(C)c2ccc(N3CCOCC3)c(C(=O)NCC3CC3)c2)cc1F |
143,063,446 | C#CC(=C=CC=C)/C=C\C(C)CCO.CCNC |
154,491,332 | Cc1cccc(/C=N\Nc2cc(N3CCOCC3)nc(OCc3ncccn3)n2)c1 |
18,968,636 | CCCCCCCCCCCCNC(=O)C(=O)Nc1ccccn1 |
46,897,746 | CC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3COc3cc(Br)ccc3-4)C1C2 |
118,335,175 | O=C1C(=O)N(Cc2ccc(Nc3ccc(F)cc3F)cc2)c2c1cc(F)cc2-c1ccc(F)nc1 |
118,903,084 | CC(=O)Oc1cccc(C(=O)NCCNC(=O)CN2CCNCCN(CC(=O)NCCNC(=O)c3cccc(OC(C)=O)c3OC(C)=O)CCN(CC(=O)NCCCOCCOCCOCCCN)CC2)c1OC(C)=O |
94,603,917 | N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F |
67,891,174 | C=C(C)C(=O)OC1(c2ccccc2)c2ccccc2S(=O)(=O)c2ccccc21 |
18,468,797 | CCCON1C(C)(C)CCCC1(C)C |
159,324,069 | CC(C)CC1(CNC(=O)C(C)C)COC1 |
68,852,367 | COC=C(C)c1sc(-c2ccc(C(F)(F)F)cc2)cc1C |
69,872,841 | CCOC(C#CC(c1ccccc1)N(C)C)OCC |
87,383,753 | O=P1(O)Oc2c(c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)OP(=O)(O)O1 |
88,870,342 | C=C/C(=C\NN)C(=O)NO |
126,529,752 | N#Cc1ccc(-c2nccnc2-c2ccc(N)cc2)cc1 |
6,283,900 | CCc1ccc(/C=C/c2cc[nH]c2)[n+](C)c1 |
2,981,158 | O=c1c2cc(Br)ccc2[nH]c(=S)n1Cc1ccccc1 |
145,986,138 | O=S(=O)(c1cncc2ccccc12)N1CC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1 |
162,703,774 | c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4cc4oc5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)ccc5c34)n2)cc1 |
145,651,220 | CC.CC.CC.CC.CNc1ccc2cc(C(=O)NCc3ccc(C)cc3)c(=O)n(CC(=O)O)c2n1 |
140,088,051 | Cc1cc(C(=O)N2CC(=O)C[C@H]2c2nc(CCO)no2)ccc1-c1ccccc1 |
69,809,242 | CC(C)CNCc1cccc2c1C1(CCNCC1)CN2c1ncnc2c1C(C)CC2 |
157,741,950 | c1ccc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3cc(-c4nc5cccc6c5n4-c4ccccc4N6c4ccccc4)ccc23)cc1.c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3cc(-c4nc5cccc6c5n4-c4ccccc4N6c4ccccc4)ccc23)cc1.c1ccc(-c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccc(-c5nc6cccc7c6n5-c5ccccc5N7c5ccccc5)cc34)c2)cc1.c1ccc(N2c3ccccc3-n3c(-c4ccc(-c5ccc6c(-c7ccc8ccccc8c7)c7ccccc... |
124,378,930 | Cc1ccc(/C=N\NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c(C)c1C |
97,027,532 | CCCCC[C@H](C)NC(=O)N1CCCSCC1 |
148,798,765 | CSCC[C@H](NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)C)C(N)=O |
168,206,687 | CC(C)(C)OC(=O)N1CCCC(CN2Cc3cc(Cl)c4c(Cl)c(CCCC(N)=O)[nH]c4c3NS2(=O)=O)C1 |
129,331,834 | Cc1nc(CN2CCC[C@H]2c2nc(C(N)=O)no2)cs1 |
90,763,984 | COc1cc(N2CCc3nc(N(C)C(=O)CC4CCN(C(C)=O)CC4)sc3C2)cnc1Cl |
141,697,847 | CCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C#N)ccc32)ccc1OC |
161,446,125 | CN1CCN(c2ccc(C(=O)NC3CCC(Oc4cc(N5CCOCC5)cc5nccnc45)CC3)cc2F)CC1.COC(=O)c1cccc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)n1.N#Cc1cccc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)n1 |
20,585,685 | CC(C)(C)C(=O)c1cccnc1C(C)(C)C |
53,555,199 | N#CCCN(Cc1ccco1)C(=O)CCCc1ccccc1 |
120,963,174 | CN1C[C@@H](C(F)(F)F)[C@H](C(=O)Nc2cnc3ccccc3c2)C1 |
165,161,588 | COCC(C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2C)cc1 |
44,592,326 | O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccccc1[N+](=O)[O-] |
53,195,466 | Cc1oc(CNC(=O)c2ccc(F)c(Cl)c2)nc1C(=O)N1CCC(C)CC1 |
163,829,047 | C=CC(C)(O)CCCC#N |
71,200,182 | CC(C)CC(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1 |
124,701,809 | O=C(NCc1ccccc1-c1ccc(Cl)cc1Cl)[C@@H]1C[C@@H](O)CN1 |
88,580,696 | CCC(C)[P+](=S)OCCCOC(CC)(CC)P=S |
156,487,773 | [H]/N=N/CCOCCOCCOCCC(N)=O |
66,868,036 | NC(=O)c1cccc(-c2ccccn2)c1-c1ncn[nH]1 |
57,630,242 | CN(C)CCCOc1ccc2nc(NC(=O)/C(=N/O[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1 |
8,523,550 | Cc1ccc(F)c(NS(=O)(=O)c2cccc(Cl)c2)c1 |
88,624,439 | CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OCc1ccccc1 |
135,750,711 | CN1CCN(C(=O)Nc2cn[nH]c2-c2nc3cc4c(cc3[nH]2)CCC4)CC1 |
148,351 | Oc1ccc2c(c1)-c1cccc3c1C2=C[C@H](O)[C@H]3O |
15,618,729 | COc1cccc2c(CC#N)coc12 |
145,796,870 | CCCC1CSC(CBr)c2ccccc21 |
124,952,394 | CC(C)Oc1cccc(CN2CCCC[C@@H]2c2[nH]ncc2C(=O)N(C)Cc2ccccc2)c1 |
19,616,575 | Cc1ccn(CCCO)n1 |
5,022,252 | CCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)NC(C)(C)C |
47,087,074 | CCCCCCNC(=O)CCc1c(C)nc2cc(=O)[nH]n2c1C |
75,461,838 | O=C(CN1CCc2ccccc21)Nc1ccc(CNC(=O)N2CCC2)cc1 |
155,681,287 | NC1(C[N+](=O)[O-])CCCCC1 |
121,318,706 | CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1.CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 |
142,137,384 | CC.CC(C)(c1ccccc1)n1cnc([N+](=O)[O-])c1 |
74,390,690 | C[N+](CCN)(CCN)CCCC(N)C(=O)NC(CCC1CCCCC1)C(=O)Nc1cnc2ccccc2c1 |
12,563,552 | COc1cccc2c(O)ccc(O)c12 |
152,129,807 | Nc1nc2c(c(=O)[nH]1)n(CC(F)F)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O |
95,882,671 | O=C1NC[C@H](C(=O)N2CCCN(CCCc3ccccc3)CC2)N1 |
154,175,465 | CCC(=O)C(CCCCCCSc1ccc(C)cc1Cl)C(=O)CC |
58,765,859 | COc1ccc2c(c1)C(O)(c1ccccc1)C(=O)N2C |
40,452,981 | Cc1c2sc(-c3ccccc3)c(O)[n+]2c2ccccc2[n+]1C |
20,080,612 | OC1(c2cccc(OCc3ccc4ccccc4c3)c2)CCCOCC1 |
118,301,790 | CCn1cc(C(C)C(C)C)c(C)n1 |
166,773,358 | Cc1c(Cl)cccc1NC(=S)C1=C(N(C)c2ccncc2OCC2CCCO2)C(C)CNC1=O |
59,175,352 | COC(=O)C1(c2ccc(C(=O)Nc3cn4cc(Cl)ccc4n3)cc2)CCC1 |
98,096,152 | Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)cc1 |
145,216,037 | CC(C)NCCNC(=O)CCC(NC(=O)CC(C)(C)I)C(=O)O |
139,904,531 | CC(=O)OC1OCC(O)C1O |
59,225,017 | CC(C)NC(=O)N(CCCN1CCOCC1)Cc1ccc(C(=O)Nc2ccccc2N)nc1 |
22,977,237 | C/N=C(\NC)NCCN(C)C |
122,415,897 | c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccc5c6ccccc6sc5c34)c3ccccc23)c1 |
92,982,773 | Cc1ccc2c(c1)C[C@@H](C)C(=O)N2 |
145,619,834 | CC.CC.CC.CC(C)(C=O)CC(=O)O.CC/C=C1/CC2(CC3N(C)N(c4ccc(C(C)C)cc4)N3CCN)CCC3C(CCC4C5(C)CCCCC5CCC34C)C2=C1C(C)C |
46,249,373 | Cc1ccc(NC(=O)c2nc3ccccc3nc2N2CCCCC2)cc1F |
20,090,799 | CCCc1cnc(-c2ccc(CC(C)OC(=O)CC)cc2)nc1 |
130,276,860 | CCC(CC)O[C@H]1C(N)=C(P(=O)(O)OCCCCCCN=[N+]=[N-])C[C@@H](NC(=O)OC(C)(C)C)[C@H]1C(C)=O |
2,842,266 | Cc1cc(Oc2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)n1 |
137,651,750 | O=c1nc2[nH]ncc2c(N/N=C/c2cccc(Cl)c2)[nH]1 |
166,917,006 | Cc1ccc(C(=O)NCCOCCOCCNC(=O)C2CCC(CN3C(=O)CC(C)C3=O)CC2)cc1 |
141,267,356 | CCO[Si](OCC)(OCC)c1ccc2ccccc2n1 |
141,578,439 | CCc1c2ccc(C(=O)Nc3ccc4oc(C)c(CCN(C)CC(C)C)c4c3)c1OC(=O)C(O)C(O)C(=O)O2 |
21,871,345 | CCCC1CCC(c2ccc(C#Cc3ccc4c(F)c(OC(F)(F)F)ccc4c3)cc2)CC1 |
170,944,105 | CON=C(C)c1cccc(N)c1O |
22,149,009 | COc1cccc(S(=O)(=O)C2CN(CCN(C)C)c3sccc32)c1 |
40,144,101 | CC(C)(C)C(=O)Nc1cccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)c1 |
140,280,422 | FC(F)(F)COc1nc(Nc2cccc(Br)c2)ncc1C(F)(F)F |
53,058,886 | Cn1cc(CCC(=O)NCc2ccccc2C(F)(F)F)c(-c2ccc(F)cc2)n1 |
21,496,129 | Cc1nnc(CN2C(=O)c3ccccc3C2=O)n1-c1ccccc1C(=O)c1ccccc1 |
141,964,675 | CC.CCN(C)N(C)C(C)C |
98,450,268 | COc1cc(C(=O)[C@@H](C#N)C(=O)Nc2ccccc2Cl)ccc1C |
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