CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
95,845,902 | O=C(Cn1cccn1)N1CCCC[C@@H]1c1ccn[nH]1 |
135,513,282 | Nc1cc(O)c(Cn2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2=O)cc1Cl |
18,315,664 | Cc1c(COC(=O)C(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C |
118,544,183 | CC(C)(C)OC(=O)N1CCNCCN(C(=O)CCCCNC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)CCN(C(=O)OC(C)(C)C)CC1 |
143,195,171 | CC(c1ccccn1)C1CCC(CN)O1 |
70,913,557 | CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC2(CCC(=O)N2)CC1 |
59,276,409 | Cc1nn(CCO[Si](C)(C)C(C)(C)C)c2cc(Br)ccc12 |
88,520,506 | Cc1c(N(F)CCC([N+](=O)[O-])[N+](=O)[O-])ccc(F)c1F |
69,481,328 | CC1CCCC12NC(N[C@H]1C[C@H]3CC[C@H]1C3)=CC2=O |
162,094,969 | CCCC/C=C/c1cccc2c1C(N)=NS(=O)(=O)C2.CCOCC(COCC)Oc1cccc2c1C(N)=NS(=O)(=O)C2.CCOCc1cccc2c1C(N)=NS(=O)(=O)C2.CN(C)c1cccc2c1C(N)=NS(=O)(=O)C2.COCc1cccc2c1C(N)=NS(=O)(=O)C2.NC1=NS(=O)(=O)Cc2cccc(C3=CCCCC3)c21.NC1=NS(=O)(=O)Cc2cccc(C3CCCC3)c21.NC1=NS(=O)(=O)Cc2cccc(C=O)c21.NC1=NS(=O)(=O)Cc2cccc(N3CCOCC3)c21 |
145,745,414 | CC(Nc1nc(N)nc(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1Cl |
134,135,499 | CCN(C)C(=O)Nc1cccc(NC(=O)/C=C/c2ccc(O)c(O)c2)c1 |
57,858,176 | CC(C)(O)C1(O)C2c3ccccc3C1c1cc3cc4ccccc4cc3cc12 |
130,390,735 | CCCCCCCCCCCCC/C=C(/C)NC |
1,320,652 | CCOC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccc(I)cc2)c2ccccc21 |
129,606,185 | CCCCOC(=O)CC[C@H](Br)C(=O)OCCCC |
135,338,310 | C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2cncc(C)n12 |
163,529,298 | C[C@@H]1O[C@H](COCCSC(=O)C(C)(C)C)[C@@H](O)[C@H]1O |
166,697,141 | CC(=O)N1c2ccc(C3=C(N)CC=CC=C3)cc2N(C(=O)Oc2cccc3ncccc23)C[C@@H]1C |
18,958,477 | Cc1ccccc1/C=C/c1cc(CN(C)Cc2cc(C)c(O)c(/C=C/c3ccccc3C)c2)cc(C)c1O |
117,844,873 | CC(C)(C)N(CC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)C(=O)O |
58,175,328 | CC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(=O)c1cc(Br)ccc1C3=O |
124,398,003 | CCc1cccc(CC)c1N[C@H](C)COC |
164,542,452 | CO[C@@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(C(F)(F)F)cc3c(N4CCNC5CN(S(C)(=O)=O)CC54)nc(=O)n(c23)C1 |
154,153,892 | Oc1ccc2ccc3c(c2c1)SCO3 |
90,077,165 | CC1(C)c2cc(N(c3ccc4sc5ccccc5c4c3)c3ccccn3)ccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21 |
167,455,462 | O=C(N[C@@H](CC1CCCCC1)C(=O)O)O[C@H](c1ccccc1)C(F)(F)c1cccc(Cl)c1 |
69,846,815 | NC(=O)c1ccccc1Oc1cnc[nH]1 |
46,394,481 | COC(=O)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)n1 |
161,966,437 | CC1CCC(C2CCC(OCF)CC2)CC1.Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)c(F)c1Cl.Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)c(F)c1Cl.Cc1ccc(CCC2CCC(C)CC2)c(Cl)c1F.Cc1ccc(CCC2CCC(C)CC2)c(Cl)c1F.Cc1ccc(CCC2CCC(C)CC2)c(F)c1Cl.Cc1ccc(CCC2CCC(C)CC2)c(F)c1Cl.Cc1ccc(CCC2CCC(C)CC2)c(F)c1F.Cc1ccc(CCC2CCC(C)CC2)c(F)c1F.Cc1ccc(F)c(F)c1F.Cc1ccc(OC(F)(F)C2CCC(C3C... |
67,838,054 | Clc1ccc(Oc2cccc(CCOc3ncnc4ccccc34)c2)cc1 |
16,340,795 | Cc1cccc(C)c1-n1nnnc1SC(C(=O)N1CCCC1)c1ccccc1 |
155,202,965 | CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CCNC3)nc1Nc1ccnc(C2(CF)CC2)c1 |
121,008,788 | O=c1ccn2ccc(=O)c3cccc1c32 |
123,853,407 | [C-]#[N+]C1CCN(c2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)ccc3=O)c2)CC1 |
97,817,307 | Cc1cccc(N2CCC(OC[C@@H]3CCCO3)CC2)n1 |
157,835,965 | CN(C)c1ccc(-c2nc(-c3ccc4c(c3)-c3ccccc3C4)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2ccc(N(C)C)cc2)cc1.COc1cc(OC)cc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)n2Cc2ccc(C(=O)CCCOCCOCCN)cc2)c1.Cc1cc(C)cc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)n2Cc2ccc(C(=O)CCCOCCOCCN)cc2)c1 |
118,659,957 | CC(=O)N1c2ccc(C3=CCNCC3)cc2[C@H](Nc2ccc(C#N)cn2)[C@@H](C)[C@H]1C1CC1 |
166,562,271 | Oc1cccc2c3ccccc3n3cc(-n4c5ccccc5c5ccc(-n6c7ccccc7c7ccccc76)nc54)nc3c12.[Pt] |
142,562,488 | C=N/C=C(/Cc1ccc(N2CCC=N2)cc1)SCN1CCc2ccc(/C(N)=C/N(C)N)cc2C1 |
69,583,867 | CCCn1cnc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(NCCN)nc21 |
141,121,359 | O=C(NC12CCC(C(=O)N3CCC(N4CCCCC4)CC3)(CC1)CC2)OCc1ccccc1 |
70,973,101 | CC(C)(C)OC(=O)N1CCC(CNC(=O)c2cccn2-c2ncc(Cl)cc2Cl)C1 |
1,735,327 | O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N1c2ccccc2Sc2ccccc21 |
169,075,965 | CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)nc(NC4CC(F)(F)C4)c3n2)CC1 |
22,474,361 | CCN(CC)c1cc(C)nc2c(-c3c(C)cc(C)cc3C)c(C)nn12 |
88,561,299 | CC(C)N(C)Cc1ccc(OCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1 |
140,016,154 | O=C1NCC(c2ccc3c(c2)OCO3)C1C(=O)OCc1ccccc1 |
22,460,131 | CCc1cccc(C(C)C)c1C(C)C |
42,589,186 | C#C[C@@](C)(CC)OC[C@H](O)CN1CCN(c2ccccc2)CC1 |
22,111,804 | CCN(CC)CCC(=O)Nc1ccc(-n2nc(C(=O)O)cc2-c2c(OC)cccc2OC)c(C(C)C)c1 |
69,927,525 | CC(=O)c1cncc(Oc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)c1 |
88,873,729 | CC(O[C@H]1OCCN[C@H]1C1C=CC(F)=CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
57,616,024 | CCOC(=O)c1ncn(C)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1 |
160,627,725 | CC(C)(F)c1onc(-c2c(Cl)cc(C3CC3)cc2Cl)c1C(=O)O.CCOC(=O)c1c(-c2c(Cl)cc(Br)cc2Cl)noc1C(C)(C)F.CCOC(=O)c1c(-c2c(Cl)cc(C3CC3)cc2Cl)noc1C(C)(C)F |
118,687,859 | CNC(=O)c1cc(COc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)nc2)c(F)c(OC)c1 |
156,465,988 | CC(C)(C)OC(=O)c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C(=O)Nc2cc(Cl)ccc2N2CCOC2=O)cc1 |
146,511,842 | Cc1ccc(C2(c3noc(C(F)(F)F)n3)CC2)cc1 |
126,297,187 | Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccccn1 |
143,581,142 | CCCCCCOC(NC1CCCCC1)C(=O)N1CC2C(C1C(=O)NC1CC3CCC3C(N)C1=O)C2(C)C |
141,154,497 | CC(C)Cc1c(N)nc2ccc(I)cn12 |
166,492,201 | Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2CC3(CN(CC[C@H](CSc4ccccc4)Nc4ccc(S(=O)(=O)NC(=O)c5ccc(N6CCN(CC7=C(C89CC(C(F)F)(C8)C9)CC(C)(C)CC7)CC6)cc5)cc4S(=O)(=O)C(F)(F)F)C3)C2)C(C)(C)C)cc1 |
170,190,407 | CC(C)SNc1cc(C(F)(F)F)ccc1C(=O)NC12CC(C1)C2 |
86,078,675 | O=C(NN(C(=O)C(F)(F)F)c1cnccn1)C(F)(F)F |
145,426,530 | CNc1cc(F)c(Br)c2c1O[C@H](C)C2 |
5,726,880 | CC(C)(C)C(=O)O/N=C(/N)Cc1ccc([N+](=O)[O-])cc1 |
58,098,915 | CC(=O)N(C)c1cccc(Nc2ncc(C(N)=O)c(NC(C)C)n2)c1 |
59,509,024 | COc1ccccc1-c1cc(NC(=O)C2CCCCC2)ncn1 |
95,064,212 | Cc1nn(Cc2ccccc2)c(Cl)c1C[S@+]([O-])Cc1cccc(F)c1 |
161,471,253 | BrC=Cc1ccccc1.C=CC=C |
155,718,049 | Nc1cc(Br)c(Cl)cc1-c1ccccn1 |
144,828,771 | C=N/C(N)=N\c1c(COCC)ncn1[C@@H]1O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@]1(C)O |
135,895,286 | O=C(O)c1cnn(-c2nc3cc(Cl)c(Cl)cc3c(=O)[nH]2)c1 |
142,681,312 | Nc1nc([C@@H](NOCC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(=O)C(F)(F)F)=C(/C(CC4CC4)=C4\CCNC4=O)CS[C@H]23)cs1 |
73,265,269 | CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 |
93,221,285 | CC[C@@H](C)CNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)Nc2ccccc2)CC1 |
169,228,564 | Cc1cc(-c2cc(CC(C)C)sc2S(=O)(=O)NC(=O)NCCO[Si](C)(C)C(C)(C)C)ccc1Cn1ccnc1C |
90,457,571 | CCOC(=O)c1c(C)c(C(C)C2CCN(C(=O)C(C)(C)F)CC2)n2ncccc12 |
100,775,294 | O=C(NCc1cccc2ccccc12)c1cnn(Cc2ccccc2)c1 |
122,660,681 | Cc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(C)c1C |
17,856,691 | Cc1cc(C)c([NH3+])c(C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
768,034 | CC(=O)c1cccc(Nc2nc(-c3sc(C)nc3C)cs2)c1 |
97,192,476 | Cc1nccn1Cc1nnc([C@@H]2CCCN(C(CO)CO)C2)n1C |
156,444,265 | C1=CC2CC1CC2c1ccc2c(c1)Nc1nc3ccccc3nc1N2 |
87,732,585 | CC1CCN(c2c(-c3ccc([N+](=O)[O-])cc3Cl)c(Cl)nc3ncnn23)CC1 |
17,485,164 | CC(C)Oc1ccc(C(=O)NNC(=O)C(C)C)cc1 |
90,458,225 | C[C@H](Nc1ncc(F)c(N2C(=O)[C@@H]3CC[C@H]2C3)n1)c1nc(-c2ccc(Cl)cc2)no1 |
135,247,252 | C/C=C\C=C/c1ccc2c(c1)oc1cc(-c3ccc(-c4c(C/N=C(\N)c5ccccc5)c5ccccc5c5ccccc45)cc3)ccc12 |
142,558,579 | O=C1CCc2cccc(c2)Oc2ccc(cc2)CC(C(=O)NCC2=C(F)CCC=C2)NC(=O)C(CC(=O)N2CCCC2)N1.c1ccccc1 |
154,967,719 | O=C(c1ccc(-c2ccccc2)cc1)c1cccc(-c2cncc(Cl)c2)c1 |
139,678,874 | CC(C)(c1cccc(OOC(=O)Cc2ccc(C(=O)O)cc2)c1)c1cccc(OOC(=O)Cc2ccc(C(=O)O)cc2)c1 |
18,288,728 | CC(C)CCNC(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 |
161,177,118 | C.COCOc1c(-c2ccc3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4OCOC)c3n2)cc(C(C)(C)C)cc1C(C)(C)C.COCOc1ccc(C(C)(C)C)cc1C(C)(C)C |
143,025,243 | CC.CNSc1ccc(C(C)=O)cc1 |
95,874,571 | COc1cccc2c1NC(=O)C[C@H]2C(=O)N1CCC(c2ncc[nH]2)CC1 |
145,824,772 | CCOC(=O)c1c[nH]c2ccc(CCc3ccc(OC)cc3)cc12 |
70,018,486 | CCOC1CCC(C(C)[Si](OC)(OC)OC)CC1 |
90,129,676 | CCOC(=O)c1cnc2cc(NCCOC)ccc2c1 |
98,047,272 | O=C1C[C@@H]2c3ccccc3[C@@H]1[C@H]1C(=O)N(c3ccccn3)C(=O)[C@@H]12 |
97,961,447 | Cc1cc2oc(=O)cc(COC(=O)c3c4c(nc5ccccc35)/C(=C/c3ccccc3)C[C@@H](C)C4)c2cc1Cl |
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