smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=CNC1=C(C)CNC(=S)NC1 | CN=CNC1=C(C)CNC(=S)NC1 | true | CCCCC1CCC(C)CCC1C | S=C1NCC=CCN1 | 198.295 | 58.8551 | -0.0142 | 2 | 3 | 27 | 48.45 |
CC(CN(C)NC(N)=S)CC(C)=O | CC(=O)CC(C)CN(C)NC(N)=S | false | CC(C)CC(C)CC(C)CC(C)C | 203.311 | 57.0131 | 0.2816 | 3 | 2 | 30 | 58.36 | |
CC#CCCCN1C2CC2NC1=S | CC#CCCCN1C(=S)NC2CC21 | false | CCCCCCC1C(C)CC2CC21 | S=C1NC2CC2N1 | 194.303 | 57.3167 | 1.1209 | 1 | 1 | 27 | 15.27 |
CC1N2CC(C2)OC=C1NC(N)=S | CC1C(NC(N)=S)=COC2CN1C2 | false | CC(C)CC1CCC2CC(C2)C1C | C1=COC2CN(C1)C2 | 199.279 | 53.9121 | -0.2361 | 3 | 2 | 26 | 50.52 |
CC=C(NC=N)C1=CSN=C1CN | CC=C(NC=N)c1csnc1CN | false | CCCC(CC)C1CCCC1CC | c1cnsc1 | 196.279 | 55.5758 | 1.15927 | 4 | 3 | 25 | 74.79 |
CC=CC1=C2C(SN1)=NCC2(C)N | CC=CC1=C2C(=NCC2(C)N)SN1 | false | CCCC1CCC2CCC(C)(C)C12 | C1=C2CCN=C2SN1 | 195.291 | 57.4611 | 1.1975 | 4 | 2 | 26 | 50.41 |
NC(=O)CC(CO)(NC(N)=S)C#C | C#CC(CO)(CC(N)=O)NC(N)=S | false | CCC(CC)(CC(C)C)CC(C)C | 201.251 | 52.3823 | -1.9407 | 3 | 4 | 24 | 101.37 | |
CC(=C)N1OC2=C(CC1=O)SN=N2 | C=C(C)N1Oc2nnsc2CC1=O | false | CC(C)C1CC2CCCC2CC1C | O=C1Cc2snnc2ON1 | 197.219 | 45.901 | 0.7502 | 5 | 0 | 20 | 55.32 |
C=CCC=CS(=O)(=O)C1=NOC=N1 | C=CCC=CS(=O)(=O)c1ncon1 | false | CCCCCC(C)(C)C1CCCC1 | c1ncon1 | 200.219 | 45.4378 | 0.9331 | 5 | 0 | 21 | 73.06 |
OCCN=CNS(=O)(=O)C1CCC1 | O=S(=O)(NC=NCCO)C1CCC1 | false | CCCCCCC(C)(C)C1CCC1 | C1CCC1 | 206.267 | 50.1393 | -0.5211 | 4 | 2 | 27 | 78.76 |
CN(NC(=O)CC(=C)C=C)C(N)=S | C=CC(=C)CC(=O)NN(C)C(N)=S | false | CCC(C)CC(C)CC(C)C(C)C | 199.279 | 56.6451 | 0.3253 | 2 | 2 | 26 | 58.36 | |
COC1=CC(CC2NC2C)=C(C)S1 | COc1cc(CC2NC2C)c(C)s1 | false | CCC1CC(C)C(CC2CC2C)C1 | c1cc(CC2CN2)cs1 | 197.303 | 55.6977 | 1.96792 | 3 | 1 | 28 | 31.17 |
CC1OC(C2CCC2)C(O)S1(=O)=O | CC1OC(C2CCC2)C(O)S1(=O)=O | true | CC1CC(C2CCC2)C(C)C1(C)C | O=S1(=O)COC(C2CCC2)C1 | 206.263 | 46.6026 | 0.2645 | 4 | 1 | 27 | 63.6 |
CC1=CN(CCC1=O)C1=NSC=C1 | CC1=CN(c2ccsn2)CCC1=O | false | CC1CCC(C2CCCC2)CC1C | O=C1C=CN(c2ccsn2)CC1 | 194.259 | 52.841 | 1.8261 | 4 | 0 | 23 | 33.2 |
O=S1(=O)NC2CC3(CC4CC3C24)N1 | O=S1(=O)NC2CC3(CC4CC3C42)N1 | false | CC1(C)CC2CC3(CC4CC3C42)C1 | O=S1(=O)NC2CC3(CC4CC3C42)N1 | 200.263 | 46.0312 | -0.4089 | 2 | 2 | 25 | 58.2 |
CC1=NOC2=NC3=C(CN12)C=NS3 | CC1=NOC2=Nc3sncc3CN12 | false | CC1CCC2CC3CCCC3CC12 | C1=NOC2=Nc3sncc3CN12 | 194.219 | 48.946 | 1.3098 | 6 | 0 | 19 | 50.08 |
CC1=CC(O)=C(CC=O)C(N)=C1Cl | Cc1cc(O)c(CC=O)c(N)c1Cl | false | CCCC1C(C)CC(C)C(C)C1C | c1ccccc1 | 199.637 | 52.0342 | 1.67762 | 3 | 2 | 23 | 63.32 |
CCN1CCNC(=NC)N(O)C1=S | CCN1CCNC(=NC)N(O)C1=S | true | CCC1CCCC(CC)C(C)C1C | N=C1NCCNC(=S)N1 | 202.283 | 54.8322 | -0.1266 | 3 | 2 | 27 | 51.1 |
CCN=CNOS(=O)(=O)C#CC=O | CCN=CNOS(=O)(=O)C#CC=O | true | CCCCCCC(C)(C)CCCC | 204.207 | 46.0135 | -0.9546 | 5 | 1 | 21 | 84.83 | |
CC(C1CN1C(N)=S)C(C)(O)C#C | C#CC(C)(O)C(C)C1CN1C(N)=S | false | CCC(C)(C)C(C)C1CC1C(C)C | C1CN1 | 198.291 | 55.9002 | -0.0655 | 2 | 2 | 27 | 49.26 |
C=CCOC1=NN=C(S1)C(=C)C#N | C=CCOc1nnc(C(=C)C#N)s1 | false | CCCCC1CCC(C(C)CC)C1 | c1nncs1 | 193.231 | 50.248 | 1.63968 | 5 | 0 | 20 | 58.8 |
CC#CC1=CSC(=C1)C1OC1C#C | C#CC1OC1c1cc(C#CC)cs1 | false | CCCC1CCC(C2CC2CC)C1 | c1csc(C2CO2)c1 | 188.251 | 53.318 | 2.1926 | 2 | 0 | 21 | 12.53 |
CC1=CCC2=C1C=CC1=C2SC=N1 | CC1=CCc2c1ccc1ncsc21 | false | CC1CCC2C1CCC1CCCC12 | C1=Cc2ccc3ncsc3c2C1 | 187.267 | 56.975 | 3.2557 | 2 | 0 | 22 | 12.89 |
ClC1=C(OC=C1)C1=CC2NCC2C1 | Clc1ccoc1C1=CC2NCC2C1 | false | CC1CCCC1C1CC2CCC2C1 | C1=C(c2ccco2)CC2CNC12 | 195.649 | 51.5927 | 2.3081 | 2 | 1 | 23 | 25.17 |
NC1=CC=C(S1)C1CC2NC2C1=C | C=C1C(c2ccc(N)s2)CC2NC12 | false | CC1CCC(C2CC3CC3C2C)C1 | C=C1C(c2cccs2)CC2NC12 | 192.287 | 55.9411 | 1.7142 | 3 | 2 | 25 | 47.96 |
NS(=O)(=O)C1OCC(O1)C(=C)C#C | C#CC(=C)C1COC(S(N)(=O)=O)O1 | false | CCC(C)C1CCC(C(C)(C)C)C1 | C1COCO1 | 203.219 | 45.6932 | -0.8367 | 4 | 1 | 22 | 78.62 |
O=C1SNN(CC2NCC=C2)C1=O | O=c1s[nH]n(CC2C=CCN2)c1=O | false | CC1CCC(CC2CCCC2)C1C | O=c1s[nH]n(CC2C=CCN2)c1=O | 199.235 | 50.1304 | -0.8739 | 5 | 2 | 22 | 66.89 |
CC1CC2CC3CC1S(=O)(=O)C3C2 | CC1CC2CC3CC1S(=O)(=O)C3C2 | true | CC1CC2CC3CC1C(C)(C)C3C2 | O=S1(=O)C2CCC3CC(C2)C1C3 | 200.303 | 51.1078 | 1.6081 | 2 | 0 | 29 | 34.14 |
CC=C1C(ONC1=N)C1=CC=CS1 | CC=C1C(=N)NOC1c1cccs1 | false | CCC1C(C)CCC1C1CCCC1 | C=C1C(=N)NOC1c1cccs1 | 194.259 | 52.7644 | 2.24757 | 3 | 2 | 23 | 45.11 |
O=S1(=O)CC(C#N)C2(N1)C=NN=C2 | N#CC1CS(=O)(=O)NC12C=NN=C2 | false | CCC1CC(C)(C)CC12CCCC2 | O=S1(=O)CCC2(C=NN=C2)N1 | 198.207 | 45.7405 | -1.13182 | 5 | 1 | 19 | 94.68 |
CC(C)(N)C(C)(O)C1=C(N)C=CS1 | CC(C)(N)C(C)(O)c1sccc1N | false | CC1CCCC1C(C)(C)C(C)(C)C | c1ccsc1 | 200.307 | 56.5686 | 1.2751 | 4 | 3 | 29 | 72.27 |
NC(=S)NCC1C=C(CO)NC=N1 | NC(=S)NCC1C=C(CO)NC=N1 | true | CCC1CCCC(CCC(C)C)C1 | C1=CNC=NC1 | 200.267 | 55.3726 | -1.3041 | 4 | 4 | 25 | 82.67 |
O=S1(=O)NC(C2CC2)C2CC2CO1 | O=S1(=O)NC(C2CC2)C2CC2CO1 | true | CC1(C)CCC2CC2C(C2CC2)C1 | O=S1(=O)NC(C2CC2)C2CC2CO1 | 203.263 | 46.1165 | 0.2657 | 3 | 1 | 26 | 55.4 |
CC(=O)C1=C(C=CS1)C(C)=NN=C | C=NN=C(C)c1ccsc1C(C)=O | false | CCCC(C)C1CCCC1C(C)C | c1ccsc1 | 194.259 | 56.0835 | 2.3753 | 4 | 0 | 23 | 41.79 |
CN(CCN)C1=NC=CC(Cl)=C1Cl | CN(CCN)c1nccc(Cl)c1Cl | false | CCCC(C)C1CCCC(C)C1C | c1ccncc1 | 220.103 | 56.5814 | 1.7833 | 3 | 1 | 24 | 42.15 |
CC1=C(Cl)C(C)=C2N(N=C)N=CN12 | C=Nn1ncn2c(C)c(Cl)c(C)c12 | false | CCC1CCC2C(C)C(C)C(C)C12 | c1cc2[nH]ncn2c1 | 196.641 | 52.613 | 1.86974 | 4 | 0 | 22 | 34.59 |
CC1(C)CS(=O)(=O)CC1(O)C(O)=O | CC1(C)CS(=O)(=O)CC1(O)C(=O)O | false | CC(C)C1(C)CC(C)(C)CC1(C)C | O=S1(=O)CCCC1 | 208.235 | 45.0204 | -0.7433 | 4 | 2 | 25 | 91.67 |
CCC(C)(C)C(C)NS(=O)(=O)CN | CCC(C)(C)C(C)NS(=O)(=O)CN | true | CCC(C)(C)CC(C)C(C)(C)CC | 208.327 | 54.6439 | 0.6467 | 3 | 2 | 33 | 72.19 | |
COC1=C(N)N2C=C(C)CC2=C1Cl | COc1c(Cl)c2n(c1N)C=C(C)C2 | false | CCC1C(C)C2CC(C)CC2C1C | C1=Cn2cccc2C1 | 198.653 | 54.0574 | 2.1492 | 3 | 1 | 24 | 40.18 |
CCC1=NNCC2=C(ON1)SC=N2 | CCC1=NNCc2ncsc2ON1 | false | CCC1CCCC2CCCC2CC1 | C1=NNCc2ncsc2ON1 | 198.251 | 50.4434 | 0.8532 | 6 | 2 | 23 | 58.54 |
CC1CNC11C(=O)NC2=C1SN=N2 | CC1CNC12C(=O)Nc1nnsc12 | false | CC1CCC12C(C)CC1CCCC12 | O=C1Nc2nnsc2C12CCN2 | 196.235 | 47.3834 | -0.0752 | 5 | 2 | 21 | 66.91 |
OC12CC1CC=NNCS(=O)(=O)C2 | O=S1(=O)CNN=CCC2CC2(O)C1 | false | CC1(C)CCCCCC2CC2(C)C1 | O=S1(=O)CNN=CCC2CC2C1 | 204.251 | 47.9553 | -0.9112 | 5 | 2 | 25 | 78.76 |
CC12CN1C(=S)N(O)C=CNC2=N | CC12CN1C(=S)N(O)C=CNC2=N | true | CC1CCCC(C)C2(C)CC2C1C | N=C1NC=CNC(=S)N2CC12 | 198.251 | 51.3369 | 0.08847 | 3 | 3 | 23 | 62.36 |
CC1CCC(=NN(C)S1(=O)=O)C#N | CC1CCC(C#N)=NN(C)S1(=O)=O | false | CCC1CCC(C)C(C)(C)C(C)C1 | O=S1(=O)CCCC=NN1 | 201.251 | 48.4268 | 0.30988 | 4 | 0 | 24 | 73.53 |
CC1CCCC11NCC1S(O)(=O)=O | CC1CCCC12NCC2S(=O)(=O)O | false | CC1CCCC12CCC2C(C)(C)C | C1CCC2(C1)CCN2 | 205.279 | 49.0853 | 0.4048 | 3 | 2 | 28 | 66.4 |
CC(=CC1=NOC=C1Cl)C(=C)CO | C=C(CO)C(C)=Cc1nocc1Cl | false | CCC(C)C(C)CC1CCCC1C | c1cnoc1 | 199.637 | 51.3898 | 2.2798 | 3 | 1 | 23 | 46.26 |
ClC1=C(NC=C1)OC(C=O)=CC#N | N#CC=C(C=O)Oc1[nH]ccc1Cl | false | CCCC(CC)CC1CCCC1C | c1cc[nH]c1 | 196.593 | 46.1907 | 1.65328 | 3 | 1 | 18 | 65.88 |
CC(C=NO)C1=CC2CN2S1(=O)=O | CC(C=NO)C1=CC2CN2S1(=O)=O | true | CCCC(C)C1CC2CC2C1(C)C | O=S1(=O)C=CC2CN21 | 202.235 | 46.9393 | -0.006 | 4 | 1 | 23 | 69.74 |
CCN=C1N(C=NC=C1Cl)C(C)=O | CCN=c1c(Cl)cncn1C(C)=O | false | CCCC1C(C)CCCC1C(C)C | N=c1ccnc[nH]1 | 199.641 | 49.6415 | 1.1172 | 4 | 0 | 23 | 47.25 |
CNC1=CC(CO)=C2SNC(=N)N12 | CNc1cc(CO)c2s[nH]c(=N)n12 | false | CCC1CC(CC)C2C(C)CCC12 | N=c1[nH]sc2cccn12 | 198.251 | 50.9489 | 0.34237 | 5 | 4 | 23 | 76.31 |
COC1C2=C(CCC1=C)N=C(C)S2 | C=C1CCc2nc(C)sc2C1OC | false | CCC1C(C)CCC2CC(C)CC21 | C=C1CCc2ncsc2C1 | 195.287 | 54.062 | 2.64142 | 3 | 0 | 26 | 22.12 |
CC(CC(C)=C)N=C1N=CSN1N | C=C(C)CC(C)N=c1ncsn1N | false | CC(C)CC(C)CC1CCCC1C | N=c1ncs[nH]1 | 198.295 | 54.7104 | 0.9138 | 5 | 1 | 27 | 56.2 |
CC1CN2CC2(CS1(=O)=O)C1CO1 | CC1CN2CC2(C2CO2)CS1(=O)=O | false | CC1CC2CC2(C2CC2)CC1(C)C | O=S1(=O)CCN2CC2(C2CO2)C1 | 203.263 | 47.2928 | -0.7435 | 4 | 0 | 26 | 49.68 |
CC1C(CCC1=O)C1=CSC=C1N | CC1C(=O)CCC1c1cscc1N | false | CC1CCC(C2CCCC2C)C1C | O=C1CCC(c2ccsc2)C1 | 195.287 | 54.8774 | 2.4129 | 3 | 1 | 26 | 43.09 |
ClC1=CSN(C(=C)C2CNC2)C1=O | C=C(C1CNC1)n1scc(Cl)c1=O | false | CC1CCC(C(C)C2CCC2)C1C | C=C(C1CNC1)n1sccc1=O | 216.693 | 55.2787 | 1.2533 | 4 | 1 | 22 | 34.03 |
O=C1C=CCN(C=C1)C1=NN=CS1 | O=C1C=CCN(c2nncs2)C=C1 | false | CC1CCCC(C2CCCC2)CC1 | O=C1C=CCN(c2nncs2)C=C1 | 193.231 | 50.542 | 0.9971 | 5 | 0 | 20 | 46.09 |
CC(O)CC1OC(=N)NCS1(=O)=O | CC(O)CC1OC(=N)NCS1(=O)=O | true | CC(C)CC1CC(C)CCC1(C)C | N=C1NCS(=O)(=O)CO1 | 208.239 | 45.82 | -0.98973 | 5 | 3 | 25 | 99.48 |
CC1=CC(=NC(=O)C=N1)S(C)(=O)=O | Cc1cc(S(C)(=O)=O)nc(=O)cn1 | false | CC1CCC(C)CC(C(C)(C)C)C1 | O=c1cncccn1 | 200.219 | 46.1488 | -0.45128 | 5 | 0 | 21 | 76.99 |
NCC1C2N=CNC12C1=NSC=C1 | NCC1C2N=CNC12c1ccsn1 | false | CCC1C2CCCC12C1CCCC1 | C1=NC2CC2(c2ccsn2)N1 | 194.263 | 51.7521 | -0.073 | 5 | 2 | 23 | 63.3 |
CCC1C(C)C1CS(=O)(=O)CCO | CCC1C(C)C1CS(=O)(=O)CCO | true | CCCC(C)(C)CC1C(C)C1CC | C1CC1 | 206.307 | 52.1746 | 0.6856 | 3 | 1 | 31 | 54.37 |
CNC(=S)N1CC2CCC2(N1)C=O | CNC(=S)N1CC2CCC2(C=O)N1 | false | CCC(C)C1CC2CCC2(CC)C1 | C1CC2NNCC12 | 199.279 | 53.0184 | -0.3414 | 3 | 2 | 26 | 44.37 |
CC1(CCN1C1=CC(Cl)=CN1)C=C | C=CC1(C)CCN1c1cc(Cl)c[nH]1 | false | CCC1(C)CCC1C1CCC(C)C1 | c1c[nH]c(N2CCC2)c1 | 196.681 | 56.3677 | 2.8229 | 1 | 1 | 26 | 19.03 |
COC1CCC1(CN)C1=NSN=C1 | COC1CCC1(CN)c1cnsn1 | false | CCC1CCC1(CC)C1CCCC1 | c1nsnc1C1CCC1 | 199.279 | 50.6724 | 0.5434 | 5 | 1 | 26 | 61.03 |
CC(NC1=NC(C)=CS1)C(C)C#C | C#CC(C)C(C)Nc1nc(C)cs1 | false | CCC(C)C(C)CC1CCC(C)C1 | c1cscn1 | 194.303 | 57.9327 | 2.52122 | 3 | 1 | 27 | 24.92 |
CCCCC(=C)C1=NSN(N)C1=O | C=C(CCCC)c1nsn(N)c1=O | false | CCCCC(C)C1CCC(C)C1C | O=c1cns[nH]1 | 199.279 | 55.0834 | 1.222 | 5 | 1 | 26 | 60.91 |
CNC(CC=C)(CC#N)S(C)(=O)=O | C=CCC(CC#N)(NC)S(C)(=O)=O | false | CCCC(CC)(CCC)C(C)(C)C | 202.279 | 51.6785 | 0.43648 | 4 | 1 | 27 | 69.96 | |
CC1(COC1)C(O)S(=O)(=O)CCO | CC1(C(O)S(=O)(=O)CCO)COC1 | false | CCCC(C)(C)C(C)C1(C)CCC1 | C1COC1 | 210.251 | 45.8054 | -1.2516 | 5 | 2 | 27 | 83.83 |
C=C1NC(=S)NC1C1=COC(=O)S1 | C=C1NC(=S)NC1c1coc(=O)s1 | false | CC1CCC(C2CC(C)CC2C)C1 | C=C1NC(=S)NC1c1coc(=O)s1 | 214.271 | 53.6054 | 0.7338 | 4 | 2 | 19 | 54.27 |
NC1=CSC2=C1N1CC1C=C2C#N | N#CC1=CC2CN2c2c(N)csc21 | false | CCC1CC2CC2C2C(C)CCC12 | C1=CC2CN2c2ccsc21 | 189.243 | 53.4554 | 1.43948 | 4 | 1 | 20 | 52.82 |
CC=CCC=CON1C=C(Cl)C=N1 | CC=CCC=COn1cc(Cl)cn1 | false | CCCCCCCC1CCC(C)C1 | c1cn[nH]c1 | 198.653 | 52.388 | 2.445 | 3 | 0 | 24 | 27.05 |
OCC1CC23CCC(C2)C1S3(=O)=O | O=S1(=O)C2C(CO)CC13CCC2C3 | false | CCC1CC23CCC(C2)C1C3(C)C | O=S1(=O)C2CCC13CCC2C3 | 202.275 | 47.9726 | 0.3345 | 3 | 1 | 27 | 54.37 |
CCC(C)C(=O)OC1=NN=C(N)S1 | CCC(C)C(=O)Oc1nnc(N)s1 | false | CCC(C)C(C)CC1CCC(C)C1 | c1nncs1 | 201.251 | 49.4114 | 1.0718 | 6 | 1 | 24 | 78.1 |
CCC=C1N(C=N)C(=S)N(C)C1=N | CCC=C1C(=N)N(C)C(=S)N1C=N | false | CCCC1C(C)C(C)C(C)C1CC | C=C1NC(=S)NC1=N | 196.279 | 57.0844 | 1.39694 | 3 | 2 | 25 | 54.18 |
OC1CC1C1=CS(=O)(=O)C2CN2C1 | O=S1(=O)C=C(C2CC2O)CN2CC21 | false | CC1CC1C1CC2CC2C(C)(C)C1 | O=S1(=O)C=C(C2CC2)CN2CC21 | 201.247 | 46.4776 | -0.6788 | 4 | 1 | 24 | 57.38 |
ClC1=CN=CN=C1C1NCC1C#C | C#CC1CNC1c1ncncc1Cl | false | CCC1CCC1C1CCCCC1C | c1cc(C2CCN2)ncn1 | 193.637 | 50.1087 | 1.0237 | 3 | 1 | 21 | 37.81 |
O=C1OCC2NC(C11CN1)S2(=O)=O | O=C1OCC2NC(C13CN3)S2(=O)=O | false | CC1CCC2CC(C2(C)C)C12CC2 | O=C1OCC2NC(C13CN3)S2(=O)=O | 204.207 | 41.3242 | -2.4446 | 6 | 2 | 21 | 94.41 |
CON=C1C=CSN1C(C)=NC=O | CON=c1ccsn1C(C)=NC=O | false | CCCC(C)C1CCCC1CCC | N=c1ccs[nH]1 | 199.235 | 49.452 | 0.4346 | 5 | 0 | 22 | 55.95 |
CC(CCC1=CSC(=N)N1O)C#C | C#CC(C)CCc1csc(=N)n1O | false | CCC(C)CCC1CCC(C)C1C | N=c1[nH]ccs1 | 196.275 | 51.6662 | 1.46827 | 4 | 2 | 25 | 49.01 |
CNC1=C(C=C(O)S1)C1=CN=NS1 | CNc1sc(O)cc1-c1cnns1 | false | CCC1CC(C)CC1C1CCCC1 | c1cc(-c2cnns2)cs1 | 213.287 | 54.4335 | 2.0139 | 6 | 2 | 20 | 58.04 |
CC=CS(=O)(=O)CC1COC1C=O | CC=CS(=O)(=O)CC1COC1C=O | true | CCCC(C)(C)CC1CCC1CC | C1COC1 | 204.247 | 47.8948 | 0.1487 | 4 | 0 | 25 | 60.44 |
OCC12CC1C=C(C1CN1)S2(=O)=O | O=S1(=O)C(C2CN2)=CC2CC21CO | false | CCC12CC1CC(C1CC1)C2(C)C | O=S1(=O)C(C2CN2)=CC2CC21 | 201.247 | 46.7173 | -0.9785 | 4 | 2 | 24 | 76.31 |
COC1=CSC(C)=C1C(C#C)C#N | C#CC(C#N)c1c(OC)csc1C | false | CCC(CC)C1C(C)CCC1CC | c1ccsc1 | 191.255 | 52.795 | 2.3055 | 3 | 0 | 22 | 33.02 |
CC1(C2CO2)C(CN)=NOS1(=O)=O | CC1(C2CO2)C(CN)=NOS1(=O)=O | true | CCC1CCC(C)(C)C1(C)C1CC1 | O=S1(=O)ON=CC1C1CO1 | 206.223 | 44.6392 | -1.1814 | 6 | 1 | 23 | 94.28 |
CC1=CC2OC1(C=O)C2S(O)(=O)=O | CC1=CC2OC1(C=O)C2S(=O)(=O)O | false | CCC12CC(CC1C)C2C(C)(C)C | C1=CC2CC1O2 | 204.203 | 42.7616 | -0.4608 | 4 | 1 | 21 | 80.67 |
O=C1C2NC(=S)NC2(C#C)C1C#C | C#CC1C(=O)C2NC(=S)NC12C#C | false | CCC1C(C)C2CC(C)CC12CC | O=C1CC2NC(=S)NC12 | 190.227 | 51.5514 | -0.9632 | 2 | 2 | 19 | 41.13 |
CC1=NN(C=C1)C1=CSN(N)C1=O | Cc1ccn(-c2csn(N)c2=O)n1 | false | CC1CCC(C2CCC(C)C2C)C1 | O=c1[nH]scc1-n1cccn1 | 196.235 | 50.5884 | 0.11772 | 6 | 1 | 21 | 65.84 |
NC(C#CCO)C1=C(N)C(Cl)=CS1 | Nc1c(Cl)csc1C(N)C#CCO | false | CCCCC(C)C1CCC(C)C1C | c1ccsc1 | 216.693 | 55.5316 | 0.9792 | 4 | 3 | 22 | 72.27 |
NCC1=CC(Cl)=C2CCCN=C2O1 | NCC1=CC(Cl)=C2CCCN=C2O1 | true | CCC1CC(C)C2CCCCC2C1 | C1=COC2=NCCCC2=C1 | 198.653 | 52.6374 | 1.5444 | 3 | 1 | 24 | 47.61 |
CCC1N(CC)C2=C(SN=C12)C#C | C#Cc1snc2c1N(CC)C2CC | false | CCC1CCC2C(CC)C(CC)C12 | c1snc2c1NC2 | 192.287 | 56.101 | 2.4154 | 3 | 0 | 25 | 16.13 |
CC(C)(C)C1=NC(=O)C=CC(Cl)=C1 | CC(C)(C)c1cc(Cl)ccc(=O)n1 | false | CC1CCC(C)CC(C(C)(C)C)C1 | O=c1cccccn1 | 197.665 | 54.217 | 2.3927 | 2 | 0 | 25 | 29.96 |
ClC1=CC2=C(NC(=N)S2)C2=C1OC2 | N=c1[nH]c2c3c(c(Cl)cc2s1)OC3 | false | CC1CC2CC(C)C3CCC3C2C1 | N=c1[nH]c2c3c(ccc2s1)OC3 | 212.661 | 51.3724 | 2.25467 | 3 | 2 | 18 | 48.87 |
CONC(=S)NC(CC#N)=CC=C | C=CC=C(CC#N)NC(=S)NOC | false | CCCC(C)CC(CCC)CCC | 197.263 | 54.3884 | 0.99548 | 3 | 2 | 24 | 57.08 | |
NCC1=CC2=NC(OC=CO1)=NS2 | NCC1=Cc2nc(ns2)OC=CO1 | false | CCC1CCCCC2CCC(C1)C2 | C1=COc2nsc(n2)C=CO1 | 197.219 | 47.7934 | 0.7179 | 6 | 1 | 20 | 70.26 |
C#CC(C#N)C1=NC2=C(CNC2)S1 | C#CC(C#N)c1nc2c(s1)CNC2 | false | CCC(CC)C1CC2CCCC2C1 | c1nc2c(s1)CNC2 | 189.243 | 49.8447 | 0.98668 | 4 | 1 | 20 | 48.71 |
CC1=CC(OC=C)C(=C1)S(N)(=O)=O | C=COC1C=C(C)C=C1S(N)(=O)=O | false | CCCC1CC(C)CC1C(C)(C)C | C1=CCC=C1 | 201.247 | 50.0172 | 0.6474 | 3 | 1 | 24 | 69.39 |
NN1C2=CSC1=NN=COC=CC2 | NN1C2=CSC1=NN=COC=CC2 | true | CC1C2CCCCCCCC1CC2 | C1=COC=NN=C2NC(=CS2)C1 | 196.235 | 52.4694 | 0.9836 | 6 | 1 | 21 | 63.21 |
OS(=O)(=O)CC1CC2CC1C(=O)N2 | O=C1NC2CC(CS(=O)(=O)O)C1C2 | false | CC1CC2CC(CC(C)(C)C)C1C2 | O=C1NC2CCC1C2 | 205.235 | 44.5603 | -0.6012 | 3 | 2 | 24 | 83.47 |
CC1=NSC(O)=C1CN1CC1CN | Cc1nsc(O)c1CN1CC1CN | false | CCC1CC1CC1C(C)CCC1C | c1nscc1CN1CC1 | 199.279 | 51.7682 | 0.30002 | 5 | 2 | 26 | 62.15 |
CC1C=CC(=N)NC(=C)N1C(N)=S | C=C1NC(=N)C=CC(C)N1C(N)=S | false | CC1CCC(C)C(C(C)C)C(C)C1 | C=C1NCC=CC(=N)N1 | 196.279 | 57.2288 | 0.52837 | 2 | 3 | 25 | 65.14 |
CCC1=CC2CC2(O)CS(=O)(=O)C1 | CCC1=CC2CC2(O)CS(=O)(=O)C1 | true | CCC1CC2CC2(C)CC(C)(C)C1 | O=S1(=O)CC=CC2CC2C1 | 202.275 | 50.0846 | 0.5022 | 3 | 1 | 27 | 54.37 |
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