CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
22,897,112 | CC(=O)Nc1ncc(Oc2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc2)[nH]1 |
155,161,862 | CCCNC1CN(C)CC1N |
653,336 | CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1 |
22,751,036 | C/C(=C\S(=O)(=O)NC(=O)N(c1ccccc1)c1ccccc1)c1ccccc1 |
87,409,435 | CCCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CC1.CCCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CC1.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH2-][Si][CH2-] |
56,705,842 | Cc1oc(C(C)C)cc1C(=O)N1CCn2c(C(N)=O)cnc2C1 |
3,089,247 | O=C(Nc1cccc2ccccc12)c1ccc(Oc2ccc(C(=O)Nc3cccc4ccccc34)cc2)cc1 |
157,456,150 | C.C.C.C.CP1CCCC1.CP1CCCCC1.CP1CCOCC1 |
87,302,229 | Cc1cc(C)c(C)c(C)c1C.N=C=O.N=C=O |
145,799,410 | O=C(NCCO)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cccc(Cl)c1O |
25,158,238 | CCN(CC)c1ccc(Nc2ccnc(N3CCC4(CCNC4)CC3)n2)c(C)c1 |
139,516,123 | Cc1c(Cl)cccc1S(=O)(=O)c1ccc(Br)cc1 |
5,509,832 | COc1ccc(C(=O)N/N=C\c2cc3cc(C)ccc3nc2Cl)cc1OC |
124,214,486 | Cn1cc(-c2cccc(C(=O)NCC3CCNCC3)c2)c(-c2ccccc2)n1 |
142,392,027 | CN.O=C(c1sc2ccccc2c1Cl)N(Cc1cccc(-c2ccncc2)c1)C1CCCCC1 |
58,618,155 | NCC1CN(c2ccc(-n3ccccc3=O)cc2)C(=O)O1 |
42,212,494 | O=C(Nc1cccc(-n2cccn2)c1)[C@H]1CCCN1C(=O)Cn1cccn1 |
139,407,633 | C[C@@H]1C[C@H](C(=O)COc2ccc(F)cc2F)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]12 |
159,235,490 | CCCCCCC(CCC)N(C(=O)OCc1c2ccccc2cc2ccccc12)C(CCC)CCCCCC.CCCCCCCC(CCC)N(C(=O)OCc1c2ccccc2cc2ccccc12)C(CCC)CCCCCCC.CCCCCCCCC(CCC)N(C(=O)OCc1c2ccccc2cc2ccccc12)C(CCC)CCCCCCCC.CCCCCCCCC(CCC)N(C(=O)OCc1c2ccccc2cc2ccccc12)C(CCC)CCCCCCCC.CCCCCCCCCC(CCC)N(C(=O)OCc1c2ccccc2cc2ccccc12)C(CCC)CCCCCCCCC |
88,166,408 | CC/C=C(\c1ccccc1)c1c(Cl)ccc(OC2CCN(CC)CC2)c1-c1ccccc1OC |
53,487,117 | COC(=O)c1c(O)c2ccccc2c2oc(=O)c3ccccc3c12 |
126,314,715 | N#Cc1ccccc1COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O |
137,398,703 | CC1CC(C)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]2C(O)C1 |
141,080,464 | CC(C)=CC1CC1(C)c1ccccc1 |
55,299,915 | C=C/C=C\CCNC |
90,895,286 | CCc1cc(-c2ccccc2C)[n+](C)cc1-c1ccccc1 |
17,937,885 | Cc1cc(C)n2c(NC(C)(C)CC(C)(C)C)c(-c3ccoc3)nc2c1 |
134,187,768 | C[C@H](NC(=O)OC(C)(C)C)C(Nc1nc(Cl)c(C#N)cc1F)c1ccccc1 |
163,817,788 | CC(=O)NC12CCC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccc(F)cc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CCC[C@@H]34)(CC1)CC2 |
162,223,843 | C=CC(=O)NC1CC(C)C(OC)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1CN(c2cccnn2)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1c(F)c(OC)cc(OC)c1Cl)C2.C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1ccc(OC)cc1)C2.C=CC(=O)N[C@H]1C[C@H](C(C)=O)CC[C@H... |
154,662,054 | [H]/N=[SH](=O)/c1cccc(C(C)(C)O)c1 |
88,907,673 | N#CN/C(=N\CCCCNSc1ccccc1-c1ccccc1)Nc1cccnc1 |
125,178,722 | C[C@H](NC(=O)CN1CCCC1=O)c1nc(-c2ccncc2)no1 |
71,906,653 | COCc1nc(N(C)Cc2ccc(O)c(OC)c2)c2c(-c3ccccc3)csc2n1 |
167,452,429 | CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](NC(=O)OCC(F)(F)F)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C |
42,508,236 | O=C(NC[C@@H]1CCCN(C(=O)CCCn2cncn2)C1)c1ccc(-c2ccccc2)cc1 |
169,028,437 | c1ccc(-c2cccc3cccc(-c4ccccc4N(c4ccc5c(c4)oc4ccc(C67CCC(CC6)C7)cc45)c4cccc5c4c4ccccc4n5-c4ccccc4)c23)cc1 |
141,442,486 | FC(F)(F)c1cccnc1OCC1CCOCC1 |
45,949,169 | FC(F)(F)c1cccc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)c1 |
69,502,127 | Cc1cn[pH]c1C1CCCCCC1 |
90,163,946 | COc1cc(C)c(F)c(COc2cnc(Nc3cc(C=O)[nH]n3)nc2)c1F |
155,627,451 | C[C@@H](OC(=O)[C@]1(N=[N+]=[N-])CN(S(=O)(=O)N[C@@H]2C[C@H]2NC(=O)OC(C)(C)C)C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1)c1ccccc1 |
145,572,799 | CC.CCN1C(=O)C2=CCC(C)c3cccc(c32)C1=O |
53,594,822 | Cc1ccc(NCCNC(=O)Cc2ccc(-n3cnnn3)cc2)nn1 |
130,296,915 | N#Cc1cc(F)c2c(c1)c(I)nn2C1CCCCO1 |
9,568,047 | Cn1c([N+](=O)[O-])cnc1-c1nc(/C=N/N2CCS(=O)(=O)CC2)cs1 |
164,957,214 | C=C1CO[C@H]2CCN(C(=O)N3CC(CCc4c(F)cccc4C(F)(F)F)C3)C[C@H]2N1.C=C1CO[C@H]2CCN(C(=O)N3CC(CCc4c(F)cccc4C(F)(F)F)C3)C[C@H]2N1.C=C1CO[C@H]2CCN(C(=O)N3CC4(CC(Cc5c(F)cccc5OC)C4)C3)C[C@H]2N1 |
117,724,355 | Cc1ccc(C(=O)Nc2nn(C)c3c2sc2nc(C)ccc23)cc1 |
69,329,383 | CC(O)CCCC1(C#N)CCCCC1 |
17,499,016 | Cc1noc(C)c1S(=O)(=O)NCC1(c2ccccc2)CCC1 |
119,043,471 | Cc1ccc(CC2CCN(C(=O)c3cc(C4CC4)on3)CC2)cc1 |
47,015,693 | Cc1sc2ncnc(Sc3nnc(COc4ccc(Cl)cc4)n3C)c2c1C |
136,186,310 | CN(C)Cc1ccc(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ccc(F)cc2)cc1 |
141,803,397 | Cc1[nH]c2ccccc2c1-c1cccc(CC2CC(=O)NC2=O)c1-c1c(C)[nH]c2ccccc12 |
7,056,010 | CCCC[C@H](CC)COc1ccc(C(=O)NN)cc1 |
68,183,180 | COc1ccc(CNc2ccnc3cccnc23)cc1 |
117,971,086 | Cc1cccc(Oc2ccc3oc4cc(CCC(N)(CO)CO)ccc4c(=O)c3c2)c1 |
51,684,468 | Cc1ccc2[nH]c(=O)c(-c3nc4ccc(C)cn4c3NC[C@H]3CCCO3)cc2c1 |
134,291,355 | COc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2ccc(F)c(Cl)c2)cc1C |
139,637,874 | CO/N=C(/C(=O)NC1ONC1CS)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 |
20,548,488 | CC(=O)/C(=C/N(C)C)C(=O)Cc1cccc(C(F)(F)F)c1 |
139,465,664 | NS(=O)O.O=[N+]([O-])c1ccccc1OCC1(F)CCOCC1 |
58,244,300 | Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(C(N)=O)cc1 |
163,260,980 | CC=O.CCCCCCC.Cc1ccc(COc2ccccc2Br)cc1 |
5,963,618 | COc1ccc(C2=N/C(=C\c3ccc(OC(F)(F)F)cc3)C(=O)O2)cc1OC |
117,662,299 | C=C/C=C\C1=C(C)CC=C(C)N(C2CCC(=O)NC2=O)C1=O |
87,998,807 | CC(C)=CCCC(O)[C@@H](C)C(=O)O |
161,365,522 | Cc1cc(C(=O)Cc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)ccn1 |
129,305,679 | [H]/N=C(/c1ccccc1C(N)c1ccccc1)N1c2ccccc2-c2c(n(C3=CC=CCC3)c3ccccc23)[C@@H]2C1C=CC[C@@H]2C |
101,043,211 | COC(=O)c1sc2cnc(S(C)(=O)=O)nc2c1-c1ccccc1C#N |
56,905,168 | CC(C)c1nc(NCc2ccc(N3CCCC3=O)cc2)c2cnn(C)c2n1 |
118,386,298 | O=C(O)N1CCC(c2nc3ccc(-c4c[nH]c5cc(F)ccc45)cc3o2)CC1 |
89,812,540 | C=C(C)C(=O)OCCCCOC(=O)Oc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)OCCCCOC(=O)C(=C)CN=[N+]=[N-])cc3)CC2)cc1 |
163,759,776 | C1=CCCC(c2ccc(-c3cc(-c4ccccc4)nc(N4c5ccc(-c6cccc7c6sc6ccccc67)cc5C5C=CC=CC54)n3)cc2)=C1 |
100,001,135 | CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(CN)CO |
18,540,845 | CC1=C(Cc2ccncc2)CCc2c(O)cccc21 |
158,602,766 | CCOCOC(CO)OCOCC.CCOCOC(COC)OCOCC.COCCBr |
45,492,780 | Cc1sc2ncnc(N3CCC(C(=O)Nc4cccc(O)c4)CC3)c2c1C |
66,835,820 | OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cccc(OC4CCOC4)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O |
87,952,915 | CC1CCC(N(CCN2CSCC2C#N)N=O)C(C)(C)C1 |
58,993,645 | FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2c(C(F)(F)F)cccc2C(F)(F)F)c1 |
155,456,118 | CC(=O)c1c(F)c(C(C)=O)c(F)c(N2c3ccccc3Oc3ccccc32)c1F |
118,169,027 | Cc1nc(NC(=O)NC(c2ccccc2)C(C)(C)O)cc2c1c(C(F)F)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1 |
13,200,299 | N[C@@H]1C[C@H]1Sc1nc2ccccc2cc1-c1ccccc1 |
21,744,819 | CCCCCCOCCOCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
118,377,637 | O=C(Nc1cc(COC2CCN(C(=O)O)CC2)nn1-c1ccccc1)Oc1ccccc1 |
100,758,023 | CS(=O)(=O)c1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1 |
145,417,204 | CC.Cc1ccc(N(C)C(=O)N(C(=O)C=O)c2ccc(C)cc2)cc1 |
165,045,718 | C.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)O.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(Oc2cc(I)c(O)c(I)c2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C(n1ccnc1)n1ccnc1.Oc1ccc(Oc2cc(I)c(O)c(I)c2)cc1 |
330,166 | NC(CC(=O)O)P(=O)(O)O |
95,378,086 | O=C(NCCCO[C@H]1CCCc2ccccc21)[C@@H]1CCCO1 |
129,080,028 | CCCCCCCCCCCCCCCCCCCCCC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)OC |
67,296,458 | CC(C)(C)OC(=O)NCCC(=O)c1cccc(N(CC2CCCC2)C(=O)O)c1 |
42,486,037 | N#CC1=C(SCC(=O)Nc2cc(Cl)ccc2Cl)NC(=O)C[C@@H]1c1cccc2ccccc12 |
69,604,822 | CC(=O)O[C@@H]1[C@@H](CO)OC(n2ccnc2[N+](=O)[O-])[C@@H]1OC(C)=O |
36,983,621 | CC[C@@H](C)NC(=O)c1cnn(-c2ccccc2C)c1C1CC1 |
20,066,503 | C1=CC2=NC=CC3=NCSC23C=C1 |
165,010,115 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)cnc3-c3ccc4c(c3)oc3c4ccc4c5ccccc5n(-c5ccccc5)c43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)cnc3-c3ccc4oc5c(ccc6c7ccccc7n(-c7ccccc7)c65)c4c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)cnc3-c3cccc4c3oc3c4... |
162,100,900 | COc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)CC(C)CC(C)(C)C2)cc1.COc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)CCC(C)(C)C2)cc1.COc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(-c5ccc(C(C)(C)c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)cc4)cc3)cc2)... |
166,114,088 | N#CCC1(Cn2c(CN3CC=C(c4ccc(F)c(COc5ccc(C#N)cc5F)n4)C3)nc3c(F)cc(C(=O)O)cc32)CC1 |
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