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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C1NC(C=COC=C1)C1=CN=NS1 | C1=COC=CC(c2cnns2)NC1 | false | C1CCCC(C2CCCC2)CCC1 | C1=COC=CC(c2cnns2)NC1 | 195.247 | 50.0177 | 1.2264 | 5 | 1 | 22 | 47.04 |
CN(C)N1C=C(CN)CN(C)C1=S | CN1CC(CN)=CN(N(C)C)C1=S | false | CCC1CC(C)C(C)C(C(C)C)C1 | S=C1NC=CCN1 | 200.311 | 57.8914 | -0.1621 | 3 | 1 | 29 | 35.74 |
CC(=C)N1C(C#C)C(C#N)S1(=O)=O | C#CC1C(C#N)S(=O)(=O)N1C(=C)C | false | CCC1C(CC)C(C)(C)C1C(C)C | O=S1(=O)CCN1 | 196.231 | 47.5948 | 0.05938 | 3 | 0 | 21 | 61.17 |
OCC=C1NC(=S)NC=CC11CN1 | OCC=C1NC(=S)NC=CC12CN2 | false | CCCC1CC(C)CCCC12CC2 | C=C1NC(=S)NC=CC12CN2 | 197.263 | 53.9119 | -0.804 | 3 | 4 | 24 | 66.23 |
CC1ONS(=O)(=O)OC11CC=CC1 | CC1ONS(=O)(=O)OC12CC=CC2 | false | CC1CCC(C)(C)CC12CCCC2 | O=S1(=O)NOCC2(CC=CC2)O1 | 205.235 | 44.7925 | 0.2599 | 4 | 1 | 24 | 64.63 |
NC1CCC11CCCN(O1)C(N)=S | NC(=S)N1CCCC2(CCC2N)O1 | false | CC(C)C1CCCC2(CCC2C)C1 | C1CNOC2(C1)CCC2 | 201.295 | 53.7508 | 0.1173 | 3 | 2 | 28 | 64.51 |
NCC1C(=C)OC2=CSC(C=C)=C12 | C=Cc1scc2c1C(CN)C(=C)O2 | false | CCC1CCC2CC(C)C(CC)C12 | C=C1Cc2cscc2O1 | 193.271 | 55.9734 | 2.3395 | 3 | 1 | 24 | 35.25 |
CCC(=CC1=CNC=C1Cl)C1CO1 | CCC(=Cc1c[nH]cc1Cl)C1CO1 | false | CCC(CC1CCCC1C)C1CC1 | C(=CC1CO1)c1cc[nH]c1 | 197.665 | 53.8107 | 2.8603 | 1 | 1 | 25 | 28.32 |
C=CC1(C2CO2)C2CNS(=O)(=O)C12 | C=CC1(C2CO2)C2CNS(=O)(=O)C21 | false | CCC1(C2CC2)C2CCC(C)(C)C21 | O=S1(=O)NCC2C(C3CO3)C21 | 201.247 | 46.5705 | -0.511 | 3 | 1 | 24 | 58.7 |
NN=CCC=CC=CC1=CSC=N1 | NN=CCC=CC=Cc1cscn1 | false | CCCCCCCCC1CCCC1 | c1cscn1 | 193.275 | 57.5844 | 2.0471 | 4 | 1 | 24 | 51.27 |
OCCC12CC(O)(CC1=O)S2(=O)=O | O=C1CC2(O)CC1(CCO)S2(=O)=O | false | CCCC12CC(C)(CC1C)C2(C)C | O=C1CC2CC1S2(=O)=O | 206.219 | 42.5444 | -1.4125 | 5 | 2 | 23 | 91.67 |
C1NCC2=C1CNCC1=CSC=C21 | c1scc2c1CNCC1=C2CNC1 | false | C1CC2CCCC2C2CCCC2C1 | c1scc2c1CNCC1=C2CNC1 | 192.287 | 55.8154 | 1.2081 | 3 | 2 | 25 | 24.06 |
NC(=S)N1CC11C=CCN2CCC12 | NC(=S)N1CC12C=CCN1CCC12 | false | CC(C)C1CC12CCCC1CCC12 | C1=CC2(CN2)C2CCN2C1 | 195.291 | 55.3404 | -0.0715 | 2 | 1 | 26 | 32.27 |
CN1SC(=NCCCC2CN2)N=C1 | Cn1cnc(=NCCCC2CN2)s1 | false | CC1CCC(CCCCC2CC2)C1 | c1nc(=NCCCC2CN2)s[nH]1 | 198.295 | 52.5397 | 0.1343 | 5 | 1 | 27 | 52.12 |
CC(CC=C)ONC1=NNC=C1Cl | C=CCC(C)ONc1n[nH]cc1Cl | false | CCCC(C)CCC1CCCC1C | c1cn[nH]c1 | 201.657 | 52.5814 | 2.3712 | 3 | 2 | 25 | 49.94 |
C1NC2=NN=C(NC3=COC1=C3)S2 | c1oc2cc1Nc1nnc(s1)NC2 | false | C1CC2CCC(C2)CC2CCC1C2 | c1oc2cc1Nc1nnc(s1)NC2 | 194.219 | 49.2264 | 1.8002 | 6 | 2 | 19 | 62.98 |
CNC1C2=C(OC)SC=C2C1(C)N | CNC1c2c(csc2OC)C1(C)N | false | CCC1CCC2C1C(CC)C2(C)C | c1scc2c1CC2 | 198.291 | 54.2111 | 1.2047 | 4 | 2 | 27 | 47.28 |
NC(CO)C(N)C1=C(SC=C1)C#C | C#Cc1sccc1C(N)C(N)CO | false | CCC(C)C(C)C1CCCC1CC | c1ccsc1 | 196.275 | 54.2436 | 0.0488 | 4 | 3 | 25 | 72.27 |
OC1=CN2C(S1)=NCC1=CCC=C21 | OC1=CN2C3=CCC=C3CN=C2S1 | false | CC1CC2CCC3CCCC3C2C1 | C1=CN2C3=CCC=C3CN=C2S1 | 192.243 | 53.2268 | 1.9757 | 4 | 1 | 21 | 35.83 |
O=S1(=O)CC=CCC2=NC(C=C2)=C1 | O=S1(=O)C=C2C=CC(=N2)CC=CC1 | false | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)C=C2C=CC(=N2)CC=CC1 | 195.243 | 52.2018 | 1.2133 | 3 | 0 | 22 | 46.5 |
CC(C)(NN=C)C1C2NC(=S)NC12 | C=NNC(C)(C)C1C2NC(=S)NC21 | false | CCCC(C)(C)C1C2CC(C)CC21 | S=C1NC2CC2N1 | 198.295 | 56.6991 | -0.1851 | 3 | 3 | 27 | 48.45 |
CCCC1=CC(CCN2CC2)=NS1 | CCCc1cc(CCN2CC2)ns1 | false | CCCC1CCC(CCC2CC2)C1 | c1cc(CCN2CC2)ns1 | 196.319 | 56.253 | 1.9537 | 3 | 0 | 29 | 15.9 |
CC1=CCC=COC2=C(C1)SC=N2 | CC1=CCC=COc2ncsc2C1 | false | CC1CCCCCC2CCCC2C1 | C1=CCc2scnc2OC=CC1 | 193.271 | 53.96 | 2.9281 | 3 | 0 | 24 | 22.12 |
COC=CC1CC(C#C)S(=O)(=O)N1 | C#CC1CC(C=COC)NS1(=O)=O | false | CCCCC1CC(CC)C(C)(C)C1 | O=S1(=O)CCCN1 | 201.247 | 49.2305 | -0.16 | 3 | 1 | 24 | 55.4 |
C=C(C=O)C#CC1=CCS(=O)(=O)O1 | C=C(C#CC1=CCS(=O)(=O)O1)C=O | false | CCC(C)CCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 198.199 | 45.9348 | -0.0112 | 4 | 0 | 19 | 60.44 |
CN1C2COC2CCC(=C)NC1=S | C=C1CCC2OCC2N(C)C(=S)N1 | false | CC1CCC2CCC2C(C)C(C)C1 | C=C1CCC2OCC2NC(=S)N1 | 198.291 | 55.3987 | 0.8676 | 2 | 1 | 27 | 24.5 |
CC12CC(C)(C1S(O)(=O)=O)C(=N)N2 | CC12CC(C)(C(=N)N1)C2S(=O)(=O)O | false | CC1CC2(C)CC1(C)C2C(C)(C)C | N=C1NC2CC1C2 | 204.251 | 47.328 | -0.00803 | 3 | 3 | 25 | 90.25 |
CC(C)C(OS(N)(=O)=O)C(O)C#C | C#CC(O)C(OS(N)(=O)=O)C(C)C | false | CCC(C)C(CC(C)(C)C)C(C)C | 207.251 | 47.658 | -0.7748 | 4 | 2 | 26 | 89.62 | |
CC=CC(C)CCC=CS(N)(=O)=O | CC=CC(C)CCC=CS(N)(=O)=O | true | CCCC(C)CCCCC(C)(C)C | 203.307 | 55.4592 | 1.781 | 2 | 1 | 30 | 60.16 | |
CN(CCC#C)C(=S)NC1(C)CC1 | C#CCCN(C)C(=S)NC1(C)CC1 | false | CCCCC(C)C(C)CC1(C)CC1 | C1CC1 | 196.319 | 59.4527 | 1.3685 | 1 | 1 | 29 | 15.27 |
CCOCS(=O)(=O)C1CC=CCO1 | CCOCS(=O)(=O)C1CC=CCO1 | true | CCCCC(C)(C)C1CCCCC1 | C1=CCOCC1 | 206.263 | 48.9098 | 0.6978 | 4 | 0 | 27 | 52.6 |
NN=CC(=C)N1SC2=NOCC2=C1 | C=C(C=NN)N1C=C2CON=C2S1 | false | CCCC(C)C1CC2CCCC2C1 | C1=C2CON=C2SN1 | 196.235 | 52.7194 | 0.636 | 6 | 1 | 21 | 63.21 |
CC1=CCC2C(O)S(=O)(=O)C2C=C1 | CC1=CCC2C(O)S(=O)(=O)C2C=C1 | true | CC1CCC2C(C)C(C)(C)C2CC1 | O=S1(=O)CC2CC=CC=CC21 | 200.259 | 49.7186 | 0.6242 | 3 | 1 | 25 | 54.37 |
CCC1(C)C2CS(=O)(=O)OC1C2=O | CCC1(C)C2CS(=O)(=O)OC1C2=O | true | CCC1(C)C2CC(C)(C)CC1C2C | O=C1C2CC1OS(=O)(=O)C2 | 204.247 | 45.5548 | 0.3302 | 4 | 0 | 25 | 60.44 |
ClC1=C2N(OCC22CC=CO2)N=C1 | Clc1cnn2c1C1(CC=CO1)CO2 | false | CC1CCC2CCC3(CCCC3)C12 | C1=COC2(C1)COn1nccc12 | 198.609 | 45.204 | 1.108 | 4 | 0 | 20 | 36.28 |
CC1=CN(C2=CC=NS2)C(=N)N=C1 | Cc1cnc(=N)n(-c2ccns2)c1 | false | CC1CCC(C)C(C2CCCC2)C1 | N=c1ncccn1-c1ccns1 | 192.247 | 49.8277 | 1.11669 | 5 | 1 | 21 | 54.56 |
O=S1(=O)ON=C(CC2CN2)C2OC12 | O=S1(=O)ON=C(CC2CN2)C2OC21 | false | CC1(C)CCC(CC2CC2)C2CC21 | O=S1(=O)ON=C(CC2CN2)C2OC21 | 204.207 | 42.5085 | -1.2108 | 6 | 1 | 21 | 90.2 |
NS(=O)(=O)OC1=NN=C(CC1)C=O | NS(=O)(=O)OC1=NN=C(C=O)CC1 | false | CCC1CCC(CC(C)(C)C)CC1 | C1=NN=CCC1 | 205.195 | 44.3602 | -1.0463 | 6 | 1 | 20 | 111.18 |
COC(=O)C1=CC(CCC=C)=CS1 | C=CCCc1csc(C(=O)OC)c1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 196.271 | 54.1765 | 2.6533 | 3 | 0 | 25 | 26.3 |
CC1(C)C=NNC(=S)NNC2CC12 | CC1(C)C=NNC(=S)NNC2CC21 | false | CC1CCCC(C)(C)C2CC2CC1 | S=C1NN=CCC2CC2NN1 | 198.295 | 56.1731 | 0.3692 | 3 | 3 | 27 | 48.45 |
NC1=CC2=NC3C(N2S1)C3(O)CO | NC1=CC2=NC3C(N2S1)C3(O)CO | true | CCC1(C)C2CC3CC(C)CC3C21 | C1=CC2=NC3CC3N2S1 | 199.235 | 48.747 | -1.3634 | 6 | 3 | 22 | 82.08 |
CC1CC(O)C2=C(C1)SC(N2)=NO | CC1Cc2sc(=NO)[nH]c2C(O)C1 | false | CCC1CC2CC(C)CC(C)C2C1 | N=c1[nH]c2c(s1)CCCC2 | 200.263 | 48.464 | 0.9818 | 4 | 3 | 25 | 68.61 |
CC(=NOCC(O)=O)C1=NC=CS1 | CC(=NOCC(=O)O)c1nccs1 | false | CC(C)CCCC(C)C1CCCC1 | c1cscn1 | 200.219 | 47.9128 | 0.9683 | 5 | 1 | 21 | 71.78 |
C1OC2=C(CC3=C1C=CS3)SC=C2 | c1cc2c(s1)Cc1sccc1OC2 | false | C1CC2CCC3CCCC3CC2C1 | c1cc2c(s1)Cc1sccc1OC2 | 208.307 | 55.776 | 3.2928 | 3 | 0 | 21 | 9.23 |
CC1C#CCNNC(=S)N(C)C1=C | C=C1C(C)C#CCNNC(=S)N1C | false | CC1CCCCCC(C)C(C)C1C | C=C1CC#CCNNC(=S)N1 | 195.291 | 57.5794 | 0.4641 | 2 | 2 | 26 | 27.3 |
CN1C=C(SC1=O)C1=CC=NC1=O | Cn1cc(C2=CC=NC2=O)sc1=O | false | CC1CC(C2CCCC2C)CC1C | O=C1N=CC=C1c1c[nH]c(=O)s1 | 194.215 | 51.036 | 0.4412 | 4 | 0 | 19 | 51.43 |
CNCC(=C)N(C=CCO)C(N)=S | C=C(CNC)N(C=CCO)C(N)=S | false | CCCCC(C(C)C)C(C)CCC | 201.295 | 57.9169 | -0.2289 | 3 | 3 | 28 | 61.52 | |
CC(=C)C1CN(CCO)C(=S)NO1 | C=C(C)C1CN(CCO)C(=S)NO1 | false | CCCC1CC(C(C)C)CCC1C | S=C1NCCON1 | 202.279 | 54.0795 | 0.0451 | 3 | 2 | 27 | 44.73 |
CC1=C(Cl)C(NN2CC2)=NC(=O)N1 | Cc1[nH]c(=O)nc(NN2CC2)c1Cl | false | CC1CC(C)C(C)C(CC2CC2)C1 | O=c1nc(NN2CC2)cc[nH]1 | 200.629 | 49.8004 | 0.37422 | 4 | 2 | 22 | 60.79 |
CN(O)C(=S)N1NC2(C)CC1C2=O | CN(O)C(=S)N1NC2(C)CC1C2=O | true | CC(C)C(C)C1CC2(C)CC1C2C | O=C1C2CC1NN2 | 201.251 | 48.9392 | -0.4874 | 4 | 2 | 24 | 55.81 |
CC1=COC(C)(C)C1OS(C)(=O)=O | CC1=COC(C)(C)C1OS(C)(=O)=O | true | CC1CCC(C)(C)C1CC(C)(C)C | C1=COCC1 | 206.263 | 48.6378 | 1.0438 | 4 | 0 | 27 | 52.6 |
CC1(O)CC2(N)CNN(C12)C(N)=S | CC1(O)CC2(N)CNN(C(N)=S)C12 | false | CC(C)C1CCC2(C)CC(C)(C)C12 | C1CC2NNCC12 | 202.283 | 52.5743 | -1.729 | 4 | 4 | 27 | 87.54 |
CC1(CN=CN)CNC(=S)NC1=O | CC1(CN=CN)CNC(=S)NC1=O | true | CCCCC1(C)CCC(C)CC1C | O=C1CCNC(=S)N1 | 200.267 | 54.3968 | -1.016 | 3 | 3 | 25 | 79.51 |
CC=C1CC(O)(CCS1(=O)=O)C=O | CC=C1CC(O)(C=O)CCS1(=O)=O | false | CCC1CC(C)(CC)CCC1(C)C | C=C1CCCCS1(=O)=O | 204.247 | 47.7916 | 0.0288 | 4 | 1 | 25 | 71.44 |
O=C1NC2=C(CCN3CCC3C2)S1 | O=c1[nH]c2c(s1)CCN1CCC1C2 | false | CC1CC2CCC3CCC3CC2C1 | O=c1[nH]c2c(s1)CCN1CCC1C2 | 196.275 | 52.3257 | 0.6093 | 3 | 1 | 25 | 36.1 |
OC1=CC(Cl)=CC(NNC=O)=C1Cl | O=CNNc1cc(Cl)cc(O)c1Cl | false | CCCCC1CC(C)CC(C)C1C | c1ccccc1 | 221.043 | 50.9492 | 1.7719 | 3 | 3 | 19 | 61.36 |
O=C1C(C#C)C2CCCN2S1(=O)=O | C#CC1C(=O)S(=O)(=O)N2CCCC12 | false | CCC1C2CCCC2C(C)(C)C1C | O=C1CC2CCCN2S1(=O)=O | 199.231 | 45.9778 | -0.4298 | 3 | 0 | 22 | 54.45 |
CC1=C(O)C(Cl)=C(S1)C#CC=NO | Cc1sc(C#CC=NO)c(Cl)c1O | false | CCCCCC1CC(C)C(C)C1C | c1ccsc1 | 215.661 | 52.8873 | 2.22702 | 4 | 2 | 19 | 52.82 |
CC1C2C(CCC12N)NS(N)(=O)=O | CC1C2C(NS(N)(=O)=O)CCC12N | false | CC1C2C(CC(C)(C)C)CCC12C | C1CC2CC2C1 | 205.283 | 48.8373 | -1.0947 | 3 | 3 | 28 | 98.21 |
CC12NC(C1C=C)C1=C2OC=C1Cl | C=CC1C2NC1(C)c1occ(Cl)c12 | false | CCC1C2CC1(C)C1CCC(C)C21 | c1cc2c(o1)C1CC2N1 | 195.649 | 50.6337 | 2.6083 | 2 | 1 | 23 | 25.17 |
C=CC1(CC=NNC(=S)NN1)C=O | C=CC1(C=O)CC=NNC(=S)NN1 | false | CCC1(CC)CCCCC(C)CC1 | S=C1NN=CCCNN1 | 198.251 | 54.1061 | -0.5317 | 4 | 3 | 23 | 65.52 |
C1CC1OC1(CNC1)C1=NN=CS1 | c1nnc(C2(OC3CC3)CNC2)s1 | false | C1CCC(C2(CC3CC3)CCC2)C1 | c1nnc(C2(OC3CC3)CNC2)s1 | 197.263 | 48.5637 | 0.5156 | 5 | 1 | 24 | 47.04 |
C=CCC1=C2C(=O)NC2=C(S1)C=C | C=CCc1sc(C=C)c2c1C(=O)N2 | false | CCCC1CC(CC)C2CC(C)C12 | O=C1Nc2cscc21 | 191.255 | 56.2642 | 2.6853 | 2 | 1 | 22 | 29.1 |
N=C1SC=C2C3CCCC(CO3)N12 | N=c1scc2n1C1CCCC2OC1 | false | CC1CCC2C3CCCC(CC3)C12 | N=c1scc2n1C1CCCC2OC1 | 196.275 | 49.7447 | 1.82537 | 4 | 1 | 25 | 38.01 |
CC1C=CCC2C1=CC(=O)S2(=O)=O | CC1C=CCC2C1=CC(=O)S2(=O)=O | true | CC1CCCC2C1CC(C)C2(C)C | O=C1C=C2CC=CCC2S1(=O)=O | 198.243 | 48.7188 | 0.8324 | 3 | 0 | 23 | 51.21 |
CN1C2=C(NC(=O)S2)C=C(C)C1=N | Cc1cc2[nH]c(=O)sc2n(C)c1=N | false | CC1CC2CC(C)C(C)C(C)C2C1 | N=c1ccc2[nH]c(=O)sc2[nH]1 | 195.247 | 52.0084 | 0.71599 | 4 | 2 | 22 | 61.64 |
NC1=C2C(CC2=C(CO)S1)C1CN1 | Nc1sc(CO)c2c1C(C1CN1)C2 | false | CCC1CC(C)C2C(C3CC3)CC12 | c1scc2c1CC2C1CN1 | 196.275 | 52.8899 | 0.4341 | 4 | 3 | 25 | 68.19 |
CC1NC2=C(SC(CO)=C2O)C1N | CC1Nc2c(sc(CO)c2O)C1N | false | CCC1CC2C(C)C(C)CC2C1C | c1cc2c(s1)CCN2 | 200.263 | 51.9197 | 0.7598 | 5 | 4 | 25 | 78.51 |
CC1=NOCCOCC2=C1C=CS2 | CC1=NOCCOCc2sccc21 | false | CC1CCCCCCC2CCCC12 | C1=NOCCOCc2sccc21 | 197.259 | 52.138 | 2.0189 | 4 | 0 | 24 | 30.82 |
N=C1NN(CC2CC2C#N)C(=N)S1 | N#CC1CC1Cn1[nH]c(=N)sc1=N | false | CCC1CC1CC1CC(C)CC1C | N=c1[nH]n(CC2CC2)c(=N)s1 | 195.251 | 45.5791 | -0.00368 | 5 | 3 | 22 | 92.21 |
NS(=O)(=O)C1NCC11CCC=CO1 | NS(=O)(=O)C1NCC12CCC=CO2 | false | CC(C)(C)C1CCC12CCCCC2 | C1=COC2(CC1)CNC2 | 204.251 | 47.0879 | -0.7329 | 4 | 2 | 25 | 81.42 |
CN(CC=O)S(=O)(=O)CNC1CC1 | CN(CC=O)S(=O)(=O)CNC1CC1 | true | CCCC(C)C(C)(C)CCC1CC1 | C1CC1 | 206.267 | 48.6385 | -0.8436 | 4 | 1 | 27 | 66.48 |
CC1=CC2ON=C3SC=NN3C2=C1 | CC1=CC2ON=C3SC=NN3C2=C1 | true | CC1CC2CCC3CCCC3C2C1 | C1=CC2ON=C3SC=NN3C2=C1 | 193.231 | 52.07 | 1.4921 | 5 | 0 | 20 | 37.19 |
C=CC1=C2C(SC3=C2N=CO3)=NS1 | C=Cc1snc2sc3ocnc3c12 | false | CCC1CCC2CC3CCCC3C12 | c1nc2c(o1)sc1nscc12 | 208.267 | 55.155 | 3.142 | 5 | 0 | 17 | 38.92 |
CC1=NS(=O)(=O)NC1=NC1COC1 | CC1=NS(=O)(=O)NC1=NC1COC1 | true | CC1CC(C)(C)CC1CC1CCC1 | O=S1(=O)N=CC(=NC2COC2)N1 | 203.223 | 47.2065 | -0.9074 | 4 | 1 | 22 | 80.12 |
CC1N2CC2(C=C)S(=O)(=O)C1=CN | C=CC12CN1C(C)C(=CN)S2(=O)=O | false | CCC1C(C)C2CC2(CC)C1(C)C | C=C1CN2CC2S1(=O)=O | 200.263 | 50.2862 | -0.1987 | 4 | 1 | 25 | 63.17 |
O=S1(=O)CN2CC(CC2=NN1)C#C | C#CC1CC2=NNS(=O)(=O)CN2C1 | false | CCC1CC2CCC(C)(C)CC2C1 | O=S1(=O)CN2CCCC2=NN1 | 199.235 | 48.0035 | -0.8545 | 4 | 1 | 22 | 61.77 |
CC1C2(C)N(NCC12C=C)C(N)=S | C=CC12CNN(C(N)=S)C1(C)C2C | false | CCC12CCC(C(C)C)C1(C)C2C | C1NNC2CC12 | 197.307 | 56.8261 | 0.631 | 2 | 2 | 28 | 41.29 |
CC1(C)N2C(=O)S(=O)(=O)C(=C)C12C | C=C1C2(C)N(C(=O)S1(=O)=O)C2(C)C | false | CC1C2C(C)(C)C2(C)C(C)C1(C)C | C=C1C2CN2C(=O)S1(=O)=O | 201.247 | 47.7788 | 0.9014 | 3 | 0 | 24 | 54.22 |
NC1=C2SC=CN2C(COC=O)=C1 | Nc1cc(COC=O)n2ccsc12 | false | CCCCC1CC(C)C2CCCC12 | c1cc2sccn2c1 | 196.231 | 50.5394 | 1.256 | 5 | 1 | 21 | 56.73 |
CC(=O)C1CCC1C1=C(N)C=CS1 | CC(=O)C1CCC1c1sccc1N | false | CC(C)C1CCC1C1CCCC1C | c1csc(C2CCC2)c1 | 195.287 | 54.8774 | 2.4129 | 3 | 1 | 26 | 43.09 |
CC1=NN=C2OC3=C(Cl)C=NN3C12 | CC1=NN=C2Oc3c(Cl)cnn3C12 | false | CC1CCC2C1CC1CCC(C)C12 | C1=NN=C2Oc3ccnn3C12 | 196.597 | 47.446 | 1.258 | 5 | 0 | 18 | 51.77 |
CC(O)CNC1=NSC=C1NC=O | CC(O)CNc1nscc1NC=O | false | CCCC1CCCC1CCC(C)C | c1cnsc1 | 201.251 | 51.9712 | 0.5041 | 5 | 3 | 24 | 74.25 |
CN1CC2=NSC=C2C=CC1C#C | C#CC1C=Cc2csnc2CN1C | false | CCC1CCC2CCCC2CC1C | C1=Cc2csnc2CNC1 | 190.271 | 55.236 | 1.6035 | 3 | 0 | 23 | 16.13 |
CC(=O)N1C=CCS(=O)(=O)N1C=O | CC(=O)N1C=CCS(=O)(=O)N1C=O | true | CCC1C(C(C)C)CCCC1(C)C | O=S1(=O)CC=CNN1 | 204.207 | 43.3498 | -0.9346 | 4 | 0 | 21 | 74.76 |
CC1C(NC2=NSN=C2C1=O)C#N | CC1C(=O)c2nsnc2NC1C#N | false | CCC1CC2CCCC2C(C)C1C | O=C1CCNc2nsnc21 | 194.219 | 46.4272 | 0.67458 | 6 | 1 | 19 | 78.67 |
COC(=C)CC=NN=C1NC=CS1 | C=C(CC=NN=c1[nH]ccs1)OC | false | CCC(C)CCCCC1CCCC1 | N=c1[nH]ccs1 | 197.263 | 53.4907 | 1.5129 | 4 | 1 | 24 | 49.74 |
CNC(=S)N(C)OCC(O)CC#N | CNC(=S)N(C)OCC(O)CC#N | true | CCCC(C)CCC(C)C(C)CC | 203.267 | 51.6095 | -0.37132 | 4 | 2 | 26 | 68.52 | |
CC(=C)C1CCOC2=C1C(Cl)=CO2 | C=C(C)C1CCOc2occ(Cl)c21 | false | CC(C)C1CCCC2CCC(C)C21 | c1cc2c(o1)OCCC2 | 198.649 | 51.385 | 3.3752 | 2 | 0 | 24 | 22.37 |
CNCC1=CC(Cl)=CN1OC=NO | CNCc1cc(Cl)cn1OC=NO | false | CCCCC1CC(C)CC1CCC | c1cc[nH]c1 | 203.629 | 49.0642 | 0.707 | 5 | 2 | 23 | 58.78 |
CCC12CS(=O)(=O)C(CN1)NCC2 | CCC12CCNC(CN1)S(=O)(=O)C2 | false | CCC12CCCC(CC1)C(C)(C)C2 | O=S1(=O)CC2CCNC1CN2 | 204.295 | 51.2192 | -0.5274 | 4 | 2 | 29 | 58.2 |
CC(=CNC(=S)NC=N)C(C)(C)N | CC(=CNC(=S)NC=N)C(C)(C)N | true | CCCC(C)CCC(C)C(C)(C)C | 200.311 | 59.6765 | 0.69867 | 3 | 4 | 29 | 73.93 | |
CC1OC=CC(O1)=NN(C)C(N)=S | CC1OC=CC(=NN(C)C(N)=S)O1 | false | CC1CCCC(CC(C)C(C)C)C1 | N=C1C=COCO1 | 201.251 | 52.7554 | 0.3818 | 4 | 1 | 24 | 60.08 |
OC1CC1C1CC11OCCS1(=O)=O | O=S1(=O)CCOC12CC2C1CC1O | false | CC1CC1C1CC12CCCC2(C)C | O=S1(=O)CCOC12CC2C1CC1 | 204.247 | 44.6906 | -0.4716 | 4 | 1 | 25 | 63.6 |
CC1(CC(=N)N2SC=CC2=N1)C#C | C#CC1(C)CC(=N)N2SC=CC2=N1 | false | CCC1(C)CC(C)C2CCCC2C1 | N=C1CCN=C2C=CSN12 | 191.259 | 55.5867 | 1.63527 | 3 | 1 | 22 | 39.45 |
OC1CC2=NC=CN2N=CS1(=O)=O | O=S1(=O)C=Nn2ccnc2CC1O | false | CC1CC2CCCC2CCC1(C)C | O=S1(=O)C=Nn2ccnc2CC1 | 201.207 | 44.7476 | -1.0362 | 6 | 1 | 20 | 84.55 |
S=C(N1CC1)N1C=C2C=NOC2=N1 | S=C(N1CC1)n1cc2cnoc2n1 | false | CC(C1CC1)C1CC2CCCC2C1 | S=C(N1CC1)n1cc2cnoc2n1 | 194.219 | 49.363 | 0.4729 | 5 | 0 | 19 | 46.86 |
NC(=S)N1N=CC2CC1(CO2)C#C | C#CC12COC(C=NN1C(N)=S)C2 | false | CCC12CCC(CCC1C(C)C)C2 | C1=NNC2COC1C2 | 195.247 | 53.0374 | -0.3077 | 3 | 1 | 22 | 50.85 |
CC(N)C1CON=C2N=CSN2C1 | CC(N)C1CON=C2N=CSN2C1 | true | CC(C)C1CCCC2CCCC2C1 | C1=NC2=NOCCCN2S1 | 200.267 | 53.3154 | 0.2431 | 6 | 1 | 25 | 63.21 |
O=S1(=O)CCN1N1CCC(=C1)C#N | N#CC1=CN(N2CCS2(=O)=O)CC1 | false | CCC1CCC(C2CCC2(C)C)C1 | O=S1(=O)CCN1N1C=CCC1 | 199.235 | 45.5118 | -0.34002 | 4 | 0 | 22 | 64.41 |
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