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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CN1NCC2C(CC#C)N2C1=S | C#CCC1C2CNN(C=C)C(=S)N12 | false | CCCC1C2CCC(CC)C(C)C12 | S=C1NNCC2CN12 | 193.275 | 55.5017 | 0.3111 | 2 | 1 | 24 | 18.28 |
OCC1=C2C(O)CC2=C(CC=C)S1 | C=CCc1sc(CO)c2c1CC2O | false | CCCC1CC(CC)C2C(C)CC12 | c1scc2c1CC2 | 196.271 | 52.8066 | 1.5584 | 3 | 2 | 25 | 40.46 |
CC(C)=CCC(C)(N)C1=NN=NS1 | CC(C)=CCC(C)(N)c1nnns1 | false | CC(C)CCC(C)(C)C1CCCC1 | c1nnns1 | 198.295 | 53.2914 | 1.4633 | 5 | 1 | 27 | 64.69 |
NC(=S)NOCC1=CC(=C)CCC1 | C=C1C=C(CONC(N)=S)CCC1 | false | CC(C)CCCC1CCCC(C)C1 | C=C1C=CCCC1 | 198.291 | 56.9471 | 1.4177 | 2 | 2 | 27 | 47.28 |
CC12CC1CCC(N)CNC(=S)N2 | CC12CC1CCC(N)CNC(=S)N2 | true | CC1CCC(C)CC2(C)CC2CC1 | S=C1NCCCCC2CC2N1 | 199.323 | 57.4578 | 0.3502 | 2 | 3 | 30 | 50.08 |
O=S1(=O)CC2C3CNN=COC23C1 | O=S1(=O)CC2C3CNN=COC32C1 | false | CC1(C)CC2C3CCCCCC32C1 | O=S1(=O)CC2C3CNN=COC32C1 | 202.235 | 45.9445 | -1.0373 | 5 | 1 | 23 | 67.76 |
NCC1C2C=CC(C=C2)N1C(N)=S | NCC1C2C=CC(C=C2)N1C(N)=S | true | CCC1C2CCC(CC2)C1C(C)C | C1=CC2C=CC1CN2 | 195.291 | 57.0248 | -0.0163 | 2 | 2 | 26 | 55.28 |
CC1C(C(O)C(C)=C)N(C)S1(=O)=O | C=C(C)C(O)C1C(C)S(=O)(=O)N1C | false | CC(C)C(C)C1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 205.279 | 50.7536 | -0.0443 | 3 | 1 | 28 | 57.61 |
CC(=O)C(C(=C)CO)C1=CC=NS1 | C=C(CO)C(C(C)=O)c1ccns1 | false | CCC(C)C(C(C)C)C1CCCC1 | c1cnsc1 | 197.259 | 51.7618 | 1.3642 | 4 | 1 | 24 | 50.19 |
CC(C=C)C(CC=O)NS(N)(=O)=O | C=CC(C)C(CC=O)NS(N)(=O)=O | false | CCCC(CC(C)(C)C)C(C)CC | 206.267 | 50.0729 | -0.4408 | 3 | 2 | 27 | 89.26 | |
CC1NCC2=C(CC1N)SC(N)=N2 | CC1NCc2nc(N)sc2CC1N | false | CC1CC2CCC(C)C(C)CC2C1 | c1nc2c(s1)CCCNC2 | 198.295 | 54.5075 | 0.0868 | 5 | 3 | 27 | 76.96 |
CS(=O)(=O)C1=CCC=C(C1)C1CO1 | CS(=O)(=O)C1=CCC=C(C2CO2)C1 | false | CC(C)(C)C1CCCC(C2CC2)C1 | C1=CCC(C2CO2)=CC1 | 200.259 | 49.9838 | 1.0339 | 3 | 0 | 25 | 46.67 |
CC1(COCS(=O)(=O)C1)C(O)C=O | CC1(C(O)C=O)COCS(=O)(=O)C1 | false | CCC(C)C1(C)CCCC(C)(C)C1 | O=S1(=O)CCCOC1 | 208.235 | 44.7836 | -1.045 | 5 | 1 | 25 | 80.67 |
CC1=CS(=O)(=O)C2CC(=C)C1(O)C2 | C=C1CC2CC1(O)C(C)=CS2(=O)=O | false | CC1CC2CC1(C)C(C)CC2(C)C | C=C1CC2CC1C=CS2(=O)=O | 200.259 | 49.7886 | 0.7683 | 3 | 1 | 25 | 54.37 |
O=C1CC23C4OC4CN2C3S1(=O)=O | O=C1CC23C4OC4CN2C3S1(=O)=O | true | CC1CC23C4CC4CC2C3C1(C)C | O=C1CC23C4OC4CN2C3S1(=O)=O | 201.203 | 40.4298 | -1.507 | 5 | 0 | 20 | 66.75 |
COC1CN(C=CS(C)(=O)=O)C1=O | COC1CN(C=CS(C)(=O)=O)C1=O | true | CCC1CC(CCC(C)(C)C)C1C | O=C1CCN1 | 205.235 | 46.4938 | -0.6406 | 4 | 0 | 24 | 63.68 |
CC=CC1C(C)CN1C1=CC=CS1 | CC=CC1C(C)CN1c1cccs1 | false | CCCC1C(C)CC1C1CCCC1 | c1csc(N2CCC2)c1 | 193.315 | 59.431 | 3.1489 | 2 | 0 | 28 | 3.24 |
ClC1=CON2CC(N=C12)C(=C)C#N | C=C(C#N)C1CN2OC=C(Cl)C2=N1 | false | CCC(C)C1CC2CCC(C)C2C1 | C1=CC2=NCCN2O1 | 195.609 | 47.703 | 1.17428 | 4 | 0 | 19 | 48.62 |
O=S1(=O)N=C(OCC2CC12)N1CC1 | O=S1(=O)N=C(N2CC2)OCC2CC21 | false | CC1(C)CC(C2CC2)CCC2CC21 | O=S1(=O)N=C(N2CC2)OCC2CC21 | 202.235 | 45.7748 | -0.5935 | 4 | 0 | 23 | 58.74 |
OC(C#C)C1(O)C=CCCS1(=O)=O | C#CC(O)C1(O)C=CCCS1(=O)=O | false | CCC(C)C1(C)CCCCC1(C)C | O=S1(=O)CC=CCC1 | 202.231 | 47.3334 | -0.9562 | 4 | 2 | 23 | 74.6 |
CN=C1SC=C2NCC(=CC=C)N12 | C=CC=C1CNc2csc(=NC)n21 | false | CCCC1CCC2CCC(CC)C12 | C=C1CNc2csc(=N)n21 | 193.275 | 56.7557 | 1.5325 | 4 | 1 | 24 | 29.32 |
CN=CN1OC(C)(CNC1=S)C#C | C#CC1(C)CNC(=S)N(C=NC)O1 | false | CCCC1CC(C)(CC)CCC1C | S=C1NCCON1 | 197.263 | 55.1787 | 0.1581 | 3 | 1 | 24 | 36.86 |
COC1=C(NCC#N)SC(C=C)=C1 | C=Cc1cc(OC)c(NCC#N)s1 | false | CCCCC1CC(CC)CC1CC | c1ccsc1 | 194.259 | 55.0647 | 2.33518 | 4 | 1 | 23 | 45.05 |
CN1OCC=C2CCC(=O)N2C1=S | CN1OCC=C2CCC(=O)N2C1=S | true | CC1CCCC2CCC(C)C2C1C | O=C1CCC2=CCONC(=S)N12 | 198.247 | 50.476 | 0.6546 | 3 | 0 | 23 | 32.78 |
CN1C(CC1S(=O)(=O)CC=O)C#C | C#CC1CC(S(=O)(=O)CC=O)N1C | false | CCCC(C)(C)C1CC(CC)C1C | C1CNC1 | 201.247 | 48.6398 | -0.7365 | 4 | 0 | 24 | 54.45 |
CC=C(CC=C)N(O)S(=O)(=O)C#N | C=CCC(=CC)N(O)S(=O)(=O)C#N | false | CCCC(CC)C(C)C(C)(C)CC | 202.235 | 46.7293 | 0.96838 | 4 | 1 | 23 | 81.4 | |
CCCOS(=O)(=O)C1CC2CC1O2 | CCCOS(=O)(=O)C1CC2CC1O2 | true | CCCCC(C)(C)C1CC2CC1C2 | C1CC2CC1O2 | 206.263 | 46.8458 | 0.6726 | 4 | 0 | 27 | 52.6 |
CC1CC(C=C(C)C)=CS(=O)(=O)N1 | CC(C)=CC1=CS(=O)(=O)NC(C)C1 | false | CC(C)CC1CC(C)CC(C)(C)C1 | O=S1(=O)C=CCCN1 | 201.291 | 53.6485 | 1.5481 | 2 | 1 | 28 | 46.17 |
OC1C2CCCC3CC2S(=O)(=O)C13 | O=S1(=O)C2CC3CCCC2C(O)C31 | false | CC1C2CCCC3CC2C(C)(C)C31 | O=S1(=O)C2CC3CCCC2CC31 | 202.275 | 47.9506 | 0.3329 | 3 | 1 | 27 | 54.37 |
CC(ONC(N)=S)C(C#C)C(C)=C | C#CC(C(=C)C)C(C)ONC(N)=S | false | CCC(C(C)C)C(C)CCC(C)C | 198.291 | 57.6051 | 0.9652 | 2 | 2 | 27 | 47.28 | |
CC(=C)S(=O)(=O)N(C=N)C(=O)CN | C=C(C)S(=O)(=O)N(C=N)C(=O)CN | false | CCC(C)C(CC)C(C)(C)C(C)C | 205.239 | 48.4179 | -0.75583 | 5 | 2 | 24 | 104.32 | |
S=C1NOCOC2CC=CC2=CN1 | S=C1NC=C2C=CCC2OCON1 | false | CC1CCCCC2CCCC2CC1 | S=C1NC=C2C=CCC2OCON1 | 198.247 | 51.5344 | 0.5822 | 3 | 2 | 23 | 42.52 |
CC1CCCOC2=C(C1)C(Cl)=CS2 | CC1CCCOc2scc(Cl)c2C1 | false | CC1CCCCC2CCC(C)C2C1 | c1cc2c(s1)OCCCCC2 | 216.733 | 56.926 | 3.7527 | 2 | 0 | 26 | 9.23 |
CC1=CC(C)(CS(O)(=O)=O)OCO1 | CC1=CC(C)(CS(=O)(=O)O)OCO1 | false | CC1CCCC(C)(CC(C)(C)C)C1 | C1=COCOC1 | 208.235 | 45.6146 | 0.541 | 4 | 1 | 25 | 72.83 |
CC(N)=C1CC=C(NS1(=O)=O)C=O | CC(N)=C1CC=C(C=O)NS1(=O)=O | false | CCC1CCC(C(C)C)C(C)(C)C1 | C=C1CC=CNS1(=O)=O | 202.235 | 47.7069 | -0.4175 | 4 | 2 | 23 | 89.26 |
CC(NC1=CC=CS1)C1=NON=C1 | CC(Nc1cccs1)c1cnon1 | false | CC(CC1CCCC1)C1CCCC1 | c1csc(NCc2cnon2)c1 | 195.247 | 50.6547 | 2.3042 | 5 | 1 | 22 | 50.95 |
CC(C=C)C1=C(O)C=C(CCO)S1 | C=CC(C)c1sc(CCO)cc1O | false | CCCC1CC(C)C(C(C)CC)C1 | c1ccsc1 | 198.287 | 55.3856 | 2.278 | 3 | 2 | 27 | 40.46 |
CC1N2N=CCC12C1=CSC(=O)N1 | CC1N2N=CCC12c1csc(=O)[nH]1 | false | CC1CCC(C23CCCC2C3C)C1 | O=c1[nH]c(C23CC=NN2C3)cs1 | 195.247 | 51.0277 | 0.7253 | 4 | 1 | 22 | 48.23 |
CC12C=CCC11OS(=O)(=O)C(O)C21 | CC12C=CCC13OS(=O)(=O)C(O)C23 | false | CC1C2C3(C)CCCC23CC1(C)C | O=S1(=O)CC2C3C=CCC32O1 | 202.231 | 44.0966 | -0.0004 | 4 | 1 | 23 | 63.6 |
CC1=C2OC(=C)C(OC2=CS1)C#N | C=C1Oc2c(csc2C)OC1C#N | false | CCC1CC2CCC(C)C2CC1C | C=C1COc2cscc2O1 | 193.227 | 48.853 | 2.2336 | 4 | 0 | 20 | 42.25 |
CC1CN=C2CCC(=N)NC(=S)N12 | CC1CN=C2CCC(=N)NC(=S)N21 | false | CC1CCC2CCC(C)C2C(C)C1 | N=C1CCC2=NCCN2C(=S)N1 | 196.279 | 56.2974 | 0.73457 | 3 | 2 | 25 | 51.48 |
OC1=CSC=C1NC(=N)NCC=O | N=C(NCC=O)Nc1cscc1O | false | CCCCC(C)CC1CCCC1C | c1ccsc1 | 199.235 | 51.3999 | 0.58887 | 4 | 4 | 22 | 85.21 |
CC(=C)CC1=C(Cl)C(ON=C)=NO1 | C=NOc1noc(CC(=C)C)c1Cl | false | CCCC1CCC(CC(C)C)C1C | c1cnoc1 | 200.625 | 50.208 | 2.441 | 4 | 0 | 22 | 47.62 |
NS(=O)(=O)C(=C)CC1CC(=O)NO1 | C=C(CC1CC(=O)NO1)S(N)(=O)=O | false | CC1CCC(CC(C)C(C)(C)C)C1 | O=C1CCON1 | 206.223 | 44.4969 | -1.0012 | 4 | 2 | 23 | 98.49 |
NS(=O)(=O)NC1C2C1C(O)CC2O | NS(=O)(=O)NC1C2C(O)CC(O)C12 | false | CC1CC(C)C2C(CC(C)(C)C)C12 | C1CC2CC2C1 | 208.239 | 43.6415 | -2.4804 | 4 | 4 | 25 | 112.65 |
CNC1=CN2C=NS(=O)(=O)C2=C1C | CNc1cn2c(c1C)S(=O)(=O)N=C2 | false | CCC1CC2CCC(C)(C)C2C1C | O=S1(=O)N=Cn2cccc21 | 199.235 | 49.7915 | 0.41692 | 4 | 1 | 22 | 63.46 |
CC(C)N1N=CC(Cl)=C1CC1CO1 | CC(C)n1ncc(Cl)c1CC1CO1 | false | CC(C)C1CCC(C)C1CC1CC1 | c1cc(CC2CO2)[nH]n1 | 200.669 | 51.066 | 2.0587 | 3 | 0 | 26 | 30.35 |
OC1(CC=C(C=C1)S(O)(=O)=O)C#C | C#CC1(O)C=CC(S(=O)(=O)O)=CC1 | false | CCC1(C)CCC(C(C)(C)C)CC1 | C1=CCCC=C1 | 200.215 | 47.1714 | 0.0823 | 3 | 2 | 21 | 74.6 |
CNC1(CC1)C1OC=NOS1(=O)=O | CNC1(C2OC=NOS2(=O)=O)CC1 | false | CCC1(C2CCCCC2(C)C)CC1 | O=S1(=O)ON=COC1C1CC1 | 206.223 | 44.3945 | -0.6156 | 6 | 1 | 23 | 76.99 |
CNC(=S)N1C(CN(N)C1=O)C=C | C=CC1CN(N)C(=O)N1C(=S)NC | false | CCC(C)C1C(CC)CC(C)C1C | O=C1NCCN1 | 200.267 | 53.7711 | -0.3434 | 3 | 2 | 25 | 61.6 |
CC#CCC(N)C1=COC(N)=C1Cl | CC#CCC(N)c1coc(N)c1Cl | false | CCCCC(C)C1CCC(C)C1C | c1ccoc1 | 198.653 | 53.1258 | 1.9284 | 3 | 2 | 24 | 65.18 |
OCC1=C(CN2CC2)C=C(S1)C=O | O=Cc1cc(CN2CC2)c(CO)s1 | false | CCC1CC(CC)C(CC2CC2)C1 | c1cc(CN2CC2)cs1 | 197.259 | 50.9063 | 0.8685 | 4 | 1 | 24 | 40.31 |
CNC1=NC=C(O1)C1=C(C)SC=C1 | CNc1ncc(-c2ccsc2C)o1 | false | CCC1CCC(C2CCCC2C)C1 | c1ncc(-c2ccsc2)o1 | 194.259 | 54.0997 | 2.75322 | 4 | 1 | 23 | 38.06 |
CC1=NSC2=C1C1CN1C21CCC1 | Cc1nsc2c1C1CN1C21CCC1 | false | CC1CCC2C1C1CC1C21CCC1 | c1nsc2c1C1CN1C21CCC1 | 192.287 | 51.827 | 2.20102 | 3 | 0 | 25 | 15.9 |
CONC1=C(C=CC1)C1=NN=CS1 | CONC1=C(c2nncs2)C=CC1 | false | CCCC1CCCC1C1CCCC1 | C1=CC(c2nncs2)=CC1 | 195.247 | 50.7307 | 1.3601 | 5 | 1 | 22 | 47.04 |
C=NN=C1C=CC2=C1CS(=O)(=O)C2 | C=NN=C1C=CC2=C1CS(=O)(=O)C2 | true | CCCC1CCC2CC(C)(C)CC12 | N=C1C=CC2=C1CS(=O)(=O)C2 | 196.231 | 51.8038 | 0.3378 | 4 | 0 | 21 | 58.86 |
C=C1NC(=S)NCC(O1)C(=O)C#N | C=C1NC(=S)NCC(C(=O)C#N)O1 | false | CCC(C)C1CCC(C)CC(C)C1 | C=C1NC(=S)NCCO1 | 197.219 | 48.3694 | -0.58682 | 4 | 2 | 20 | 74.15 |
CCN1CC2(C1)CS(=O)(=O)C(=O)O2 | CCN1CC2(C1)CS(=O)(=O)C(=O)O2 | true | CCC1CC2(C1)CC(C)C(C)(C)C2 | O=C1OC2(CNC2)CS1(=O)=O | 205.235 | 45.1128 | -0.3743 | 5 | 0 | 24 | 63.68 |
COC1C2C3ON=CC1C3S2(=O)=O | COC1C2C=NOC3C2S(=O)(=O)C13 | false | CCC1C2CCCC3C1C(C)(C)C23 | O=S1(=O)C2CC3C=NOC2C31 | 203.219 | 44.1478 | -0.8186 | 5 | 0 | 22 | 64.96 |
CN=C(NOC(C)C#N)S(C)(=O)=O | CN=C(NOC(C)C#N)S(C)(=O)=O | true | CCC(C)CCC(CC)C(C)(C)C | 205.239 | 47.4985 | -0.54992 | 5 | 1 | 24 | 91.55 | |
S=C1NOCC23CC2C2CCN2N13 | S=C1NOCC23CC2C2CCN2N13 | true | CC1CCCC23CC2C2CCC2C13 | S=C1NOCC23CC2C2CCN2N13 | 197.263 | 49.4737 | -0.1303 | 3 | 1 | 24 | 27.74 |
CN=C1NC=C2OS(=O)(=O)CON12 | CN=c1[nH]cc2n1OCS(=O)(=O)O2 | false | CCC1CCC2CC(C)(C)CCC12 | N=c1[nH]cc2n1OCS(=O)(=O)O2 | 205.195 | 41.2645 | -1.545 | 6 | 1 | 20 | 85.68 |
COCCCOC1=NSC(OC)=N1 | COCCCOc1nsc(OC)n1 | false | CCCCCCC1CCC(CC)C1 | c1ncsn1 | 204.251 | 48.449 | 0.962 | 6 | 0 | 25 | 53.47 |
O=C1C2CC2C2OS(=O)(=O)C(=O)C12 | O=C1C2CC2C2OS(=O)(=O)C(=O)C12 | true | CC1C2CC2C2CC(C)(C)C(C)C12 | O=C1C2CC2C2OS(=O)(=O)C(=O)C12 | 202.187 | 38.8938 | -0.9234 | 5 | 0 | 19 | 77.51 |
CC(=C1NN=CC2NC12)S(N)(=O)=O | CC(=C1NN=CC2NC12)S(N)(=O)=O | true | CC(C1CCCC2CC21)C(C)(C)C | C=C1NN=CC2NC12 | 202.239 | 48.1466 | -1.5642 | 5 | 3 | 23 | 106.49 |
NCC=CCCNNC1=NSC=C1 | NCC=CCCNNc1ccsn1 | false | CCCCCCCCC1CCCC1 | c1cnsc1 | 198.295 | 56.5508 | 0.9646 | 5 | 3 | 27 | 62.97 |
NC(=O)C1ON(C=N)S(=O)(=O)C=C1 | N=CN1OC(C(N)=O)C=CS1(=O)=O | false | CCC1CC(C(C)C)CCC1(C)C | O=S1(=O)C=CCON1 | 205.195 | 42.7499 | -1.46193 | 5 | 2 | 20 | 113.55 |
CCC1=CN2C(C)=C(Cl)C(N)=C2C1 | CCC1=Cn2c(C)c(Cl)c(N)c2C1 | false | CCC1CC2C(C)C(C)C(C)C2C1 | C1=Cn2cccc2C1 | 196.681 | 56.8594 | 2.83912 | 2 | 1 | 26 | 30.95 |
NS(=O)(=O)C1C2CC2C2CNCC12 | NS(=O)(=O)C1C2CNCC2C2CC21 | false | CC(C)(C)C1C2CCCC2C2CC21 | C1NCC2C1CC1CC12 | 202.279 | 48.3419 | -0.8712 | 3 | 2 | 27 | 72.19 |
C1C2C3N1CC2NCC1=C3SC=C1 | c1cc2c(s1)C1C3CN1CC3NC2 | false | C1CC2CCC3CC4CC3C4C2C1 | c1cc2c(s1)C1C3CN1CC3NC2 | 192.287 | 52.7507 | 1.2064 | 3 | 1 | 25 | 15.27 |
O=CC=CC=C1C=NC2=NSN=C12 | O=CC=CC=C1C=Nc2nsnc21 | false | CCCCCC1CCC2CCCC12 | C=C1C=Nc2nsnc21 | 191.215 | 51.242 | 1.3925 | 5 | 0 | 18 | 55.21 |
CCC1(CC(C)(CN)O1)S(O)(=O)=O | CCC1(S(=O)(=O)O)CC(C)(CN)O1 | false | CCC1(C)CC(CC)(C(C)(C)C)C1 | C1COC1 | 209.267 | 47.732 | 0.1182 | 4 | 2 | 28 | 89.62 |
CC(C#C)C(O)S(=O)(=O)N1CC1C | C#CC(C)C(O)S(=O)(=O)N1CC1C | false | CCC(C)C(C)C(C)(C)C1CC1C | C1CN1 | 203.263 | 49.0916 | -0.392 | 3 | 1 | 26 | 57.38 |
OCC1OS(=O)(=O)C(=C)C(=C1)C#N | C=C1C(C#N)=CC(CO)OS1(=O)=O | false | CCC1CC(CC)C(C)C(C)(C)C1 | C=C1C=CCOS1(=O)=O | 201.203 | 43.7146 | -0.32902 | 5 | 1 | 20 | 87.39 |
COC(C)(C#C)C(C)S(=O)(=O)NO | C#CC(C)(OC)C(C)S(=O)(=O)NO | false | CCC(C)(C)C(C)C(C)(CC)CC | 207.251 | 47.551 | -0.2782 | 4 | 2 | 26 | 75.63 | |
C1CC2CC1CCN=C1C=CSN21 | C1=CC2=NCCC3CCC(C3)N2S1 | false | C1CC2CCC(C2)C2CCCC2C1 | C1=CC2=NCCC3CCC(C3)N2S1 | 194.303 | 56.618 | 2.4348 | 3 | 0 | 27 | 15.6 |
NN=C1CC2NC3C2S(=O)(=O)NC13 | NN=C1CC2NC3C1NS(=O)(=O)C23 | false | CCC1CC2CC3C1CC(C)(C)C23 | N=C1CC2NC3C1NS(=O)(=O)C23 | 202.239 | 46.5826 | -2.2846 | 5 | 3 | 23 | 96.58 |
CC=C(OC(C)(C)S(N)(=O)=O)C=C | C=CC(=CC)OC(C)(C)S(N)(=O)=O | false | CCC(CC)CC(C)(C)C(C)(C)C | 205.279 | 52.2252 | 1.1174 | 3 | 1 | 28 | 69.39 | |
CC(C#C)C1=CC=C(Cl)C2=C1OC2 | C#CC(C)c1ccc(Cl)c2c1OC2 | false | CCC(C)C1CCC(C)C2CCC12 | c1ccc2c(c1)CO2 | 192.645 | 53.032 | 2.9691 | 1 | 0 | 22 | 9.23 |
CC(C#N)S(=O)(=O)C(=C)C(=C)C#C | C#CC(=C)C(=C)S(=O)(=O)C(C)C#N | false | CCC(C)C(C)C(C)(C)C(C)CC | 195.243 | 51.1078 | 1.01638 | 3 | 0 | 22 | 57.93 | |
CC1=CNC(=S)N2CC2C(O)C1=C | C=C1C(C)=CNC(=S)N2CC2C1O | false | CC1CCC(C)C2CC2C(C)C1C | C=C1C=CNC(=S)N2CC2C1 | 196.275 | 55.1315 | 0.3796 | 2 | 2 | 25 | 35.27 |
C1C2NC2C2C1C2NC1=CSC=C1 | c1cc(NC2C3CC4NC4C32)cs1 | false | C1CCC(CC2C3CC4CC4C23)C1 | c1cc(NC2C3CC4NC4C32)cs1 | 192.287 | 54.0384 | 1.5187 | 3 | 2 | 25 | 33.97 |
CC(C)(C)C1OCC1C1=NN=NS1 | CC(C)(C)C1OCC1c1nnns1 | false | CC(C)(C)C1CCC1C1CCCC1 | C1OCC1c1nnns1 | 199.279 | 49.64 | 1.4616 | 5 | 0 | 26 | 47.9 |
CC(O)C1=NN2CC3CN3N=C2S1 | CC(O)C1=NN2CC3CN3N=C2S1 | true | CC(C)C1CC2CC3CC3CC2C1 | C1=NN2CC3CN3N=C2S1 | 198.251 | 51.3418 | -0.3017 | 6 | 1 | 23 | 51.2 |
CN1C2CC3COC(CS3(=O)=O)C12 | CN1C2CC3COC(CS3(=O)=O)C21 | false | CC1C2CC3CCC(CC3(C)C)C12 | O=S1(=O)CC2OCC1CC1NC12 | 203.263 | 47.2708 | -0.7451 | 4 | 0 | 26 | 46.38 |
ClC1=CC=CC=C1C1CC1N1CC1 | Clc1ccccc1C1CC1N1CC1 | false | CC1CCCCC1C1CC1C1CC1 | c1ccc(C2CC2N2CC2)cc1 | 193.677 | 54.171 | 2.5115 | 1 | 0 | 25 | 3.01 |
CC1C=CN(OC=O)C(=S)N1C=N | CC1C=CN(OC=O)C(=S)N1C=N | true | CCCC1CCC(C)C(CC)C1C | S=C1NC=CCN1 | 199.235 | 50.8107 | 0.48617 | 4 | 1 | 22 | 56.63 |
CCCCC1=NOCC1S(O)(=O)=O | CCCCC1=NOCC1S(=O)(=O)O | false | CCCCC1CCCC1C(C)(C)C | C1=NOCC1 | 207.251 | 48.2486 | 0.8192 | 4 | 1 | 26 | 75.96 |
COC1OC(C2(C)NC12)S(N)(=O)=O | COC1OC(S(N)(=O)=O)C2(C)NC12 | false | CCC1CC(C(C)(C)C)C2(C)CC12 | C1OCC2NC12 | 208.239 | 44.1059 | -1.6658 | 5 | 2 | 25 | 100.56 |
NC(=O)C1=C(Cl)C(Cl)=CN=C1C=O | NC(=O)c1c(C=O)ncc(Cl)c1Cl | false | CCC1CCC(C)C(C)C1C(C)C | c1ccncc1 | 219.027 | 48.1624 | 1.2998 | 3 | 1 | 17 | 73.05 |
OC1CC2=C(C=CS2)C2=CON=C12 | OC1Cc2sccc2-c2conc21 | false | CC1CC2CCCC2C2CCCC12 | c1cc2c(s1)CCc1nocc1-2 | 193.227 | 48.4798 | 1.9926 | 4 | 1 | 20 | 46.26 |
NC(=N)C1=CCCCS(=O)(=O)N1O | N=C(N)C1=CCCCS(=O)(=O)N1O | false | CC(C)C1CCCCC(C)(C)C1C | O=S1(=O)CCCC=CN1 | 205.239 | 46.6434 | -0.37893 | 4 | 3 | 24 | 107.48 |
NC1CCC(=C)N2C1C(=N)NC2=S | C=C1CCC(N)C2C(=N)NC(=S)N12 | false | CC1CCC(C)C2C(C)CC(C)C12 | C=C1CCCC2C(=N)NC(=S)N12 | 196.279 | 55.4368 | 0.15717 | 3 | 3 | 25 | 65.14 |
CC1OC2C(N)C1C2OS(C)(=O)=O | CC1OC2C(N)C1C2OS(C)(=O)=O | true | CC1CC2C(C)C1C2CC(C)(C)C | C1OC2CC1C2 | 207.251 | 45.5172 | -0.9244 | 5 | 1 | 26 | 78.62 |
OCC(CO)=C1CNC(=S)N1C=O | O=CN1C(=S)NCC1=C(CO)CO | false | CCC(CC)C1CCC(C)C1CC | C=C1CNC(=S)N1 | 202.235 | 49.7013 | -1.4284 | 4 | 3 | 23 | 72.8 |
N=CN1OC(C#C)S(=O)(=O)CN=C1 | C#CC1ON(C=N)C=NCS1(=O)=O | false | CCC1CCCC(C)(C)C(CC)C1 | O=S1(=O)CN=CNOC1 | 201.207 | 46.6075 | -0.79943 | 5 | 1 | 20 | 82.82 |
CC1=CN(NC2=NCCO2)C(=O)S1 | Cc1cn(NC2=NCCO2)c(=O)s1 | false | CC1CC(C)C(CC2CCCC2)C1 | O=c1sccn1NC1=NCCO1 | 199.235 | 50.9307 | 0.14792 | 6 | 1 | 22 | 55.62 |
COC(=C)S(=O)(=O)C1=CC(C)C=C1 | C=C(OC)S(=O)(=O)C1=CC(C)C=C1 | false | CCC(C)C(C)(C)C1CCC(C)C1 | C1=CCC=C1 | 200.259 | 51.4558 | 1.6086 | 3 | 0 | 25 | 43.37 |
CN1CC(=O)CCCC#CS1(=O)=O | CN1CC(=O)CCCC#CS1(=O)=O | true | CC1CCCCCC(C)(C)C(C)C1 | O=C1CCCC#CS(=O)(=O)NC1 | 201.247 | 48.1838 | -0.0381 | 3 | 0 | 24 | 54.45 |
CCC1C(N)C1(NC(N)=S)C(C)O | CCC1C(N)C1(NC(N)=S)C(C)O | true | CCC1C(C)C1(CC(C)C)C(C)C | C1CC1 | 203.311 | 56.0893 | -0.6937 | 3 | 4 | 30 | 84.3 |
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